Content:
Element allotropes
Aristotypes of structural chemistry
Minerals, Silicates
Intermetallics
Metal-organic frameworks
Boranes
Noble gas compounds
Isomerism and functional groups
Bravais lattices and space groups
Atomic orbitals
Elemental allotropes
|
Structure
(*.zip)
|
QR Code Browser (Link) - 3D-Representation - QR Code Merge Cube and Object Code (Link) |
Original reference |
|
α-F2
|
   |
S. I. Ivlev, A. J. Karttunen, M. Hoelzel, M. Conrad, F. Kraus, Chem. Eur. J. 2019, 25, 3310.
|
|
α-Po
|
   |
R. J. DeSando, R. C. Lange, J. Inorg. Nucl. Chem. 1966, 28, 1837. |
| α-S8 |
   |
S. A. Gromilov, D. A. Piryazev, N. B. Egorov, D. V. Akimov, J. Struct. Chem. 2016, 57, 1663. |
| β-S8 |
   |
W. I. F. David, R. M. Ibberson, S. F J. Cox, P. T. Wood, Acta Cryst. 2006, B62, 953. |
|
γ-S8
|
   |
A. C. Gallacher, A. A. Pinkerton, Acta Cryst. 1993, C49, 125. |
|
As (gray)
|
   |
D. Schiferl, C. S. Barrett, J. Appl. Cryst. 1969, 2, 30. |
|
B12
|
   |
I. Chuvashova, E. Bykova, M. Bykov, V. Svitlyk, B. Gasharova, Y.-L. Mathis, R. Caracas, L. Dubrinsky, N. Dubrovinskaia, J. Solid State Chem. 2017, 245, 50. |
|
C (Nano tubes)
|
   |
M. J. Bucknum, E. A. Castro, J. Chem. Theory Comp. 2006, 2, 775. |
|
C (Diamond)
|
   |
N. Bindzus, T. Straasø, N. Wahlberg, J. Becker, L. Bjerg, N. Lock, A.-C. Dippel, B. B. Iversen, Acta Cryst. 2014, A70, 39. |
|
C (Graphite)
|
   |
L. Boulet-Roblin, D. Sheptyakov, P. Borel, C. Tessier, P. Novák, C. Villevieille, J. Mater. Chem. A, 2017, 5, 25574. |
|
C (Fullerene)
|
   |
W. I. F. David, R. M. Ibberson, J. C. Matthewman, K. Prassides, T. J. S. Dennis, J. P. Hare, H. W. Kroto, R. Taylor, D. R. M. Walton, Nature, 1991, 353, 147. |
| Cl2 |
   |
B. M. Powell, K. M. Heal, B. H. Torrie, Mol. Phys. 1984, 53, 929. |
|
Cu
|
   |
D. Huang, S. Liu, H. Xu, Y. Du, J. Alloys Comp. 2016, 688, 1115. |
| γ-Ga |
   |
L. Bosio, H. Curien, M. Dupont, A. Rimsky, Acta Cryst. B 1972, 28, 1974. |
| I2 |
   |
F. Bertolotti, A. V. Shishkina, A. Forni, G. Gervasio, A. I. Stash, V. G. Tsirelson, Cryst. Growth Des. 2014, 14, 3587. |
|
Mg
|
   |
V. V. Shtender, O. Y. Zelinska, V. V. Pavlyuk, R. V. Denys, V. Paul-Boncour, I. Y. Zavaliy, B. Marciniak, E. Różycka-Sokołowska, Intermetallics 2017, 87, 61. |
| P (Fibers) |
   |
M. Ruck, D. Hoppe, B. Wahl, P. Simon, Y. Wang, G. Seifert, Angew. Chem. 2005, 117, 7788. |
| P (Hittorf) |
   |
G. Schusteritsch, M. Uhrin, C. J. Pickard, Nano Lett. 2016, 16, 2975. |
|
P (black)
|
   |
W. A. Crichton, M. Mezouar, G. Monaco, S. Falconi, Powder Diffr. 2003, 18, 155. |
|
P (white)
|
   |
A. Simon, H. Borrmann, H. Craubner, Phosphorus Sulfur 1987, 30, 507. |
|
Se (gray)
|
   |
R. Keller, W. B. Holzapfel, H. Schulz, Phys. Rev. B 1977, 16, 4404. |
|
W
|
   |
A. Friedrich, B. Winkler, L. Bayarjargal, E. A. J. Arellano, W. Morgenroth, J. Biehler, F. Schröder, J. Yan, S. M. Clark, J. Alloys Comp. 2010, 502, 5. |
| |
|
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Aristotypes of structural chemistry
Structure (*.zip)
|
QR Code Browser (Link) - 3D-Representation - QR Code Merge Cube and Object Code (Link) |
Original reference |
|
Al2O3 (Corundum)
|
   |
N. Ishizawa, T. Miyata, I. Minato, F. Marumo, S. Iwai, Acta Cryst. B 1980, 36, 228. |
|
BiI3
|
   |
M. Ruck, Z. Kristallogr. 1995, 210, 650. |
| α-BN |
   |
E. Budak, Ç. Bozkurt, Physica B. Cond. Mat. 2010, 405, 4702. |
|
CaC2
|
   |
M. Knapp, U. Ruschewitz, Chem. Eur. J. 2001, 7, 874. |
|
CaF2
|
   |
M. Stachowicz, M. Malinska, J. Parafiniuk, K. Woźniak, Acta Cryst. 2017, B73, 643. |
|
Ca[TiO3] (Perovskite)
|
   |
M. Yashima, R. Ali, Solid State Ionics 2009, 180, 120. |
|
CdCl2
|
   |
D. E. Partin, M. O'Keeffe, J. Solid State Chem. 1991, 95, 176. |
|
CdI2
|
   |
B. Palosz, E. Salje, J. Appl. Cryst. 1989, 22, 622. |
|
CrCl3
|
   |
B. Moroson, A. Narath, J. Chem. Phys. 1964, 40, 1958. |
|
CsCl
|
   |
M. Sist, K. F. F. Fischer, H. Kasai, B. B. Iversen, Angew. Chem. Int. Ed. 2017, 56, 3625. |
| Cu2O (Cuprite) |
   |
M. L. Foo, Q. Huang, J. W. Lynn, W.-L. Lee, T. Klimczuk, I. S. Hagemann, N. P. Ong, R. J. Cava, J. Solid. State. Chem. 2006, 179, 563. |
| Cu3Au |
   |
R. Kubiak, J. Janczak, J. Alloys Comp. 1991, 176, 133. |
|
FeTiO3 (Ilmenite)
|
   |
T. Yamanaka, J. Synchrotron Rad. 2005, 12, 566. |
|
FeS2
|
   |
M. Rieder, J. C. Crelling, O. Šustai, M. Drábek, Z. Weiss, M. Lementová, Int. J. Coal Geology 2007, 71, 115. |
|
MgAl2O4 (Spinel)
|
   |
T. Yamanaka, Y. Takéuchi, Z. Kristallogr. 1983, 165, 65. |
|
MoCl3
|
   |
H. Hillebrecht, P. J. Schmidt, H. W. Rotter, G. Thiele, P. Zönnchen, H. Bengel, H.-J. Cantow, S. N. Magonov, M.-H. Whangbo, J. Alloys Compd. 1997, 246, 70. |
|
MoS2
|
   |
O. Hassel, Z. Kristallogr. 1924, 61, 92. |
|
NaCl
|
   |
P. Fontana, J. Schefer, D. Pettit, J. Cryst. Growth 2011, 324, 207. |
|
NiAs
|
   |
G. Arminoff, Z. Kristallogr. 1923, 58, 203. |
| PbO (red) |
   |
P. Boher, P. Garnier, J. R. Gavarri, A. W. Hewat, J. Solid State Chem. 1985, 57, 343. |
| PtS |
   |
F. Grønvold, H. Haraldsen, A. Kjekshus, Acta Chem. Scand. 1960, 14, 1879. |
|
ReO3
|
   |
K. Meisel, Z. Anorg. Allg. Chem. 1932, 207, 121. |
| SiO2 (Cristobalite) |
   |
P. Dera, J. D. Lazarz, V. B. Prakapenka, M. Barkley, R. T. Downs, Phys. Chem. Min. 2011, 38, 517. |
|
SiO2 (Quartz)
|
   |
K. Kihara, Eur. J. Min. 1990, 2, 63. |
| SiO2 (Tridymite) |
   |
K. Kihara, T. Matsumoto, M. Imamura, Z. Kristallogr. 1986, 177, 39. |
|
SiS2
|
   |
J. Evers, P. Mayer, L. Möckl, G. Oehlinger, R. Köppe, H. Schnöckel, Inorg. Chem. 2015, 54, 1240. |
|
TiO2 (Rutile)
|
   |
K. Sugiyama, Y. Takéuchi, Z. Kristallogr. 1991, 194, 305. |
| VF3 |
   |
P. Daniel, A. Bulou, M. Leblanc, M. Rousseau, J. Nouet, Mat. Res. Bull. 1990, 25, 413. |
|
ZnS (Wurzite)
|
   |
E. H. Kisi, M. M. Elcombe, Acta Cryst. 1989, C45, 1867. |
|
ZnS (Zincblende)
|
   |
B. T. Sendja, D. T. Kamgne, G. Aquilanti, L. Olivi, J. R. Plaisier, Physica B: Cond. Mat. 2018, 545, 481. |
| ZrI3 |
   |
A. Lachgar, D. S. Dudis, J. D. Corbett, Inorg. Chem. 1990, 29, 2242.
|
Minerals, Silicates, selected Oxides and Sulfides
Structure (*.zip)
|
QR Code Browser (Link) - 3D-Representation - QR Code Merge Cube and Object Code (Link) |
Original reference |
| Alum |
   |
M. I. Kay, D. T. Cromer, Acta Cryst. 1970, B26, 1349. |
|
Beryl
|
   |
G. Bergerhoff, W. Nowacki, Schweiz. Miner. Petr. Mitt. 1955, 35, 410. |
|
Ca2[Mo6S8]
|
   |
F. Kubel, K. Yvon, Solid State Commun. 1989, 72, 1219. |
| Chondrodite |
   |
K. Robinson, G. V. Gibbs, P. H. Ribbe, Am. Mineral. 1973, 58, 43. |
| Diopsite |
   |
A. M. Plonka, P. Dera, P. Irmen, M. L. Rivers, L. Ehm, J. B. Parise, Geophys. Res. Lett. 2012, 39, L24307. |
|
Faujasith
|
   |
S. M. Seo, D. J. Moon, J. An, H.-K. Jeong, W. T. Lim, J. Phys. Chem. C 2016, 120, 28563. |
| Gehlenite |
   |
P. Karczak, F. Raaz, Anz. Oester. Akad. Wiss. Math.-Nat. Kl. 1967, 104, 383. |
| Garnet (Pyrope) |
   |
E. P. Meagher, Am. Mineral. 1975, 60, 218. |
| Garnet (Almandine) |
   |
T. Armbruster, C. A. Geiger, G. A. Lager, Am. Mineral. 1992, 77, 512. |
| Garnet (Spessartine) |
   |
U. Rodehorst, C. A. Geiger, T. Armbruster, Am. Mineral. 2002, 87, 542. |
| Muskovite |
   |
J.-J. Liang, F. C. Hawthorne, Can. Mineral. 1996, 34, 115. |
|
Olivine
|
   |
F. Princivalle, L. Secco, Tschermaks min. pet. Mitt. 1985, 34, 105. |
| Phenakite |
   |
R. M. Hazen, A. Y. Au, Phys. Chem. Min. 1986, 13, 69. |
| Pyroxene |
   |
B. Periotto, T. Balić-Žunić, F. Nestola, A. Katerinopoulou, R. J. Angel, Am. Mineral. 2012, 97, 1741. |
|
Sodalite
|
   |
J. Löns, H. Schulz, Acta Cryst. 1967, 23, 434. |
|
Topaz
|
   |
G. D. Gatta, F. Nestola, G. D. Bromiley, A. Loose, Am. Mineral. 2006, 91, 1839. |
|
YBa2Cu3O7
|
   |
P. Schweiss, W. Reichardt, M. Braden, G. Collin, G. Heger, H. Claus, A. Erb, Phys. Rev. B 1994, 49, 1387. |
|
Zeolite A
|
   |
R. Y. Yanagida, A. A. Amaro, K. Seff, J. Phys. Chem. 1973, 77, 805. |
|
Zircon
|
   |
Z. Mursic, T. Vogt, H. Boysen, F. Frey, J. Appl. Cryst. 1992, 25, 519. |
Intermetallics and related
|
Structure
(*.zip)
|
QR Code Browser (Link) - 3D-Represenation - QR Code Merge Cube and Object Code (Link) |
Original reference |
| AlB2 |
   |
M. Merz, P. Schweiss, T. Wolf, H. von Löhneysen, S. Schuppler, J. Phys. Soc. Jpn. 2014, 83, 024714. |
|
Ca2Si
|
   |
R. Nedumkandathil, D. E. Benson, J. Grins, K. Spektor, U. Häussermann, J. Solid State Chem. 2015, 222, 18. |
|
CaSi
|
   |
A. Currao, J. Curda, R. Nesper, Z. Anorg. Allg. Chem. 1996, 622, 85. |
|
Cu2MnAl
|
   |
K. H. J. Buschow, P. G. van Engen, J. Magn. Magn. Mat. 1981, 25, 90. |
| Cu9Al4 |
   |
L. Arnberg, S. Westman, Acta Cryst. 1978, A34, 399. |
| MgCu2 |
   |
M. H. Braga, J. J. A. Ferreira, J. Siewenie, T. Proffen, S. C. Vogel, L. L. Daemen, J. Solid State Chem. 2010, 183, 10. |
|
NaSi
|
   |
J. Witte, H. G. Schnering, W. Klemm, Z. Anorg. Allg. Chem. 1964, 327, 260. |
|
NaTl
|
   |
M. Tadin, J. Schneider, H. Boysen, F. Frey, Mat. Science Forum 1991, 79-82, 635. |
Metal-organic frameworks
|
Structure
(*.zip)
|
QR Code Browser (Link) - 3D-Representation - QR Code Merge Cube and Object Code (Link) |
Original reference |
|
MOF-5
|
  |
H. Li, M. Eddaoudi, M. O'Keeffe, O. M. Yaghi, Nature, 1999, 402, 276. |
|
UiO-66
|
   |
S. Øien, D. Wragg, H. Reinsch, S. Svelle, S. Bordiga, C. Lamberti, K. P. Lillerud, Cryst. Grow. Des. 2014, 14, 5370. |
Boranes
| Structure (*.zip) |
3D Representation and QR Code Browser (link) |
Original reference |
| B2H6 |
  |
C. B. Hübschle, M. Messerschmidt, D. Lentz, P. Luger, Z. Anorg. Allg. Chem. 2004, 630, 1313. |
| B4H10 (arachno) |
  |
E. B. Moore, R. E. Dickerson, W. N. Lipscomb, J. Chem. Phys. 1957, 27, 209. |
| B5H9 (nido) |
  |
W. J. Dulmage, W. N. Lipscomb, Acta Cryst. 1952, 5, 260. |
| B5H11 (arachno) |
  |
E. B. Moore, R. E. Dickerson, W. N. Lipscomb, J. Chem. Phys. 1957, 27, 209. |
| K2[B6H6] (closo) |
  |
I. Y. Kuznetsov, D. M. Vinitskii, K. A. Solntsev, N. T. Kuznetsov, L. A. Butman, Z. Neorgan. Khimii 1987, 32, 3112. |
| B6H10 (nido) |
  |
G. S. Pawley, Acta Cryst. 1966, 20, 631. |
| B8H12 (nido) |
  |
R. E. Enrione, F. P. Boer, W. N. Lipscomb, Inorg. Chem. 1964, 3, 1659. |
| B9H15 (arachno) |
  |
R. E. Dickerson, P. J. Wheatley, P. A. Howell, W. N. Lipscomb, J. Chem. Phys. 1957, 27, 200. |
| K2[B10H10] (closo) |
  |
K. Hofmann, B. Albert, Z. Kristallogr. - Cryst. Mat. 2005, 220, 142. |
| B10H14 (nido) |
  |
R. Brill, H. Dietrich, H. Dierks, Acta Cryst. 1971, B27, 2003. |
| K2[B12H12] (closo) |
  |
I. Tiritiris, T. Schleid, Z. Anorg. Allg. Chem. 2003, 629, 1390. |
| B12(OCH2Ph)12 (hypercloso) |
  |
T. Peymann, C. B. Knobler, I. K. Saeed, M. F. Hawthorne, Angew. Chem. Int. Ed. 2001, 40, 1664. |
| B14H20 (arachno) |
  |
J. C. Huffman, D. C. Moody, R. Schaeffer, Inorg. Chem. 1981, 20, 741. |
| B20C4H22 (conjuncto) |
  |
W. Y. Man, G. M. Rosair, A. J. Welch, Acta Cryst. 2014, E70, 462. |
Noble gas compounds
| Structure (*.zip) |
3D Representation and QR Code Browser (link) |
Original reference |
| XeF2 |
  |
H. St. A. Elliott, J. F. Lehmann, H. P. A. Mercier, H. D. B. Jenkins, G. J. Schrobilgen, Inorg. Chem. 2010, 49, 8504. |
| XeF4 |
  |
D. H. Templeton, A. Zalkin, J. D. Forrester, S. M. Williamson, J. Am. Chem. Soc. 1963, 85, 242. |
| XeF6 |
  |
S. Hoyer, T. Emmler, K. Seppelt, J. Fluorine Chem. 2006, 127, 1415. |
| (NMe4)[XeF5] |
  |
K. O. Christe, E. C. Curtis, D. A. Dixon, H. P. Mercier, J. C. P. Sanders, G. J. Schrobilgen, J. Am. Chem. Soc. 1991, 113, 3351. |
| Cs[XeF7] |
  |
A. Ellern, A.-R. Mahjoub, K. Seppelt, Angew. Chem. 1996, 108, 1198. |
| (NO)2[XeF8] |
  |
S. W. Peterson, J. H. Holloway, B. A. Coyle, J. M. Williams, Science, 1971, 173, 1238. |
| (AuXe4)[Sb2F11]2 |
  |
T. Drews, S. Seidel, K. Seppelt, Angew. Chem. Int. Ed. 2002, 41, 454. |
| [(C6F5Xe)2Cl][AsF6] |
  |
H.-J. Frohn, T. Schroer, G. Henkel, Angew. Chem. Int. Ed. 1999, 38, 2554. |
| (XeOTeF5)[Sb(OTeF5)6]·SO2ClF |
  |
H. P. A. Mercier, M. D. Moran, J. C. P. Sanders, G. J. Schrobilgen, R. J. Suontamo, Inorg. Chem. 2005, 44, 49. |
| [Kr2F3][SbF6]·KrF2 |
  |
J. F. Lehmann, D. A. Dixon, G. J. Schrobilgen, Inorg. Chem. 2001, 40, 3002. |
| (KrF)[SbF6] |
  |
J. F. Lehmann, D. A. Dixon, G. J. Schrobilgen, Inorg. Chem. 2001, 40, 3002. |
Isomerism and functional groups
| Structure (*.zip) |
QR Code Browser (Link) - 3D-Representation - QR Code Merge Cube and Object Code (Link) |
Original reference |
| Rac-Weinsäure |
   |
A. Gerstäcker, H. Möller, A. Reis, Z. Kristallogr. 1928, 66, 421. |
| Testosterone |
   |
P. J. Roberts, R. C. Petterson, G. M. Sheldrick, N. W. Isaacs, O. Kennard, J. Chem. Soc., Perkin Trans. 2 1973, 1978. |
|
trans-Decahydronaphthalene
(Packing)
|
   |
S. Eibl, A. Fitch, M. Brunelli, A. D. Evans, P. Pattison, M. Plazanet, M. R. Johnson, C. Alba-Simionesco, H. Schober, Acta Cryst. 2009, C65, o278. |
|
trans-Decalin
(Molecule)
|
   |
S. Eibl, A. Fitch, M. Brunelli, A. D. Evans, P. Pattison, M. Plazanet, M. R. Johnson, C. Alba-Simionesco, H. Schober, Acta Cryst. 2009, C65, o278. |
| Estradiol-17β-valerate |
   |
A. M. Wheatley, J. A. Kaduk, A. M. Gindhart, T. N. Blanton, Powder Diffraction 2018, 33, 70. |
| Bicyclo(2.2.1)hept-5-ene-2,3-exo-dicarboxylic anhydride |
   |
G. Filippini, C. M. Gramaccioli, C. Rovere, M. Simonetta, Acta Cryst. 1972, B28, 2869. |
| 5-Norbornene-2,3-endo-dicarboxylic anhydride |
   |
R. Destro, G. Filippini, C. M. Gramaccioli, M. Simonetta, Acta Cryst. 1969, B25, 2465. |
| α-D-Glucose |
   |
E. Hough, S. Neidle, D. Rogers, P. G. H. Troughton, Acta Cryst. 1973, B29, 365. |
| β-D-Glucose |
   |
S. S. C. Chu, G. A. Jeffrey, Acta Cryst. 1968, B24, 830. |
| η-1,2,3,4,5,6-Hexafluorocyclohexane |
   |
A. J. Durie, A. M. Z. Slawin, T. Lebl, D. O'Hagan, Angew. Chem. Int. Ed. 2012, 51, 10086. |
| L-(+)-lactic acid |
   |
A. Schouten, J. A. Kanters, J. van Krieken, J. Mol. Struct. 1994, 323, 165. |
Selected Bravais lattices and space groups
Atomic orbitals
Calculation and depiction of orbitals for Eu: Gaussian-16[1] (HF/SDDAll[2]), www.makexyz.com/convert/wrl-to-stl, and Windows 3D Builder.
[1] Gaussian 16, Revision C.01, M. J. Frisch, et al. Gaussian, Inc. Wallingford CT, 2016.
[2] T. H. Dunning Jr, P. J. Hay, Modern Theoretical Chemistry, Ed. H. F. Schaefer III, Vol. 3 (Plenum, New York, 1977) 1-28.
The database is constantly expanded. For suggestions, if you encounter errors, or to obtain the full database (*.obj, *.fbx) please contact guenther.thiele(at)fu-berlin.de directly.
This work was supported by an E-Learning grant from CeDiS- Center für Digitale Systeme of the Freie Universität Berlin and a Fulbright-Cottrell-Award of the German-American Fulbright Commission.
AR/3D-Structural Database by Jonas R. Schmid, Günther Thiele is licensed under a Creative Commons Attribution 4.0 International License.
