Content:
Element allotropes
Aristotypes of Structural Chemistry
Minerals, Silicates
Intermetallics
Metal-organic frameworks
Noble gas compounds
Bravais lattices and space groups
Atomic orbitals
Element allotropes
|
Structure
(Object Code)
|
3D Representation (link) |
Reference |
|
α-F2
(0V8J21)
|
  |
S. I. Ivlev, A. J. Karttunen, M. Hoelzel, M. Conrad, F. Kraus, Chem. Eur. J. 2019, 25, 3310.
|
|
α-Po
(R65Q22)
|
  |
R. J. DeSando, R. C. Lange, J. Inorg. Nucl. Chem. 1966, 28, 1837. |
|
α-S8
(2VME51)
|
  |
S. A. Gromilov, D. A. Piryazev, N. B. Egorov, D. V. Akimov, J. Struct. Chem. 2016, 57, 1663. |
|
As (gray)
(MY5VK4)
|
  |
D. Schiferl, C. S. Barrett, J. Appl. Cryst. 1969, 2, 30. |
|
B12
(2VMER1)
|
  |
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)
(EXBGNX)
|
  |
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)
(BL2QXQ)
|
  |
L. Boulet-Roblin, D. Sheptyakov, P. Borel, C. Tessier, P. Novák, C. Villevieille, J. Mater. Chem. A, 2017, 5, 25574. |
|
C (Fullerene)
(8EXNV5)
|
  |
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
(JYPNR5)
|
  |
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
(KVQJ04)
|
  |
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)
(XK1J6L)
|
  |
G. Schusteritsch, M. Uhrin, C. J. Pickard, Nano Lett. 2016, 16, 2975. |
| P (Hittorfene) |
  |
G. Schusteritsch, M. Uhrin, C. J. Pickard, Nano Lett. 2016, 16, 2975. |
|
P (black)
(P4Q5VQ)
|
 
|
W. A. Crichton, M. Mezouar, G. Monaco, S. Falconi, Powder Diffr. 2003, 18, 155. |
|
P (white)
(LV98LQ)
|
  |
A. Simon, H. Borrmann, H. Craubner, Phosphorus Sulfur 1987, 30, 507. |
|
Se (gray)
(1Y8PLJ)
|
  |
R. Keller, W. B. Holzapfel, H. Schulz, Phys. Rev. B 1977, 16, 4404. |
|
W
(6RPBJK)
|
  |
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. |
Aristotypes of structural chemistry
| Structure |
3D Representation (link) |
Reference |
|
Al2O3 (Corundum)
(DL05YR)
|
  |
N. Ishizawa, T. Miyata, I. Minato, F. Marumo, S. Iwai, Acta Cryst. B 1980, 36, 228. |
|
BiI3
(49JN68)
|
  |
M. Ruck, Z. Kristallogr. 1995, 210, 650. |
| α-BN |
  |
E. Budak, Ç. Bozkurt, Physica B. Cond. Mat. 2010, 405, 4702. |
|
CaC2
(NVGQJD)
|
  |
M. Knapp, U. Ruschewitz, Chem. Eur. J. 2001, 7, 874. |
|
CaF2
(QDNGQ5)
|
  |
M. Stachowicz, M. Malinska, J. Parafiniuk, K. Woźniak, Acta Cryst. 2017, B73, 643. |
|
Ca[TiO3] (Perovskite)
(92BN65)
|
  |
M. Yashima, R. Ali, Solid State Ionics 2009, 180, 120. |
|
CdCl2
(P4Q5K8)
|
  |
D. E. Partin, M. O'Keeffe, J. Solid State Chem. 1991, 95, 176. |
|
CdI2
(1Y8PV5)
|
  |
B. Palosz, E. Salje, J. Appl. Cryst. 1989, 22, 622. |
|
CrCl3
(NVGQ0X)
|
  |
B. Moroson, A. Narath, J. Chem. Phys. 1964, 40, 1958. |
|
CsCl
(YV1JKB)
|
  |
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)
(WK1JLR)
|
  |
T. Yamanaka, J. Synchrotron Rad. 2005, 12, 566. |
|
FeS2
(QDNGJQ)
|
  |
M. Rieder, J. C. Crelling, O. Šustai, M. Drábek, Z. Weiss, M. Lementová, Int. J. Coal Geology 2007, 71, 115. |
|
MgAl2O4 (Spinel)
(92KB5Q)
|
  |
T. Yamanaka, Y. Takéuchi, Z. Kristallogr. 1983, 165, 65. |
|
MoCl3
(55XP4Y)
|
  |
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
(YV1J0B)
|
  |
O. Hassel, Z. Kristallogr. 1924, 61, 92. |
|
NaCl
(WK1J0R)
|
  |
P. Fontana, J. Schefer, D. Pettit, J. Cryst. Growth 2011, 324, 207. |
|
NiAs
(49JNL8)
|
  |
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
(MY5V64)
|
  |
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)
(92KBM6)
|
  |
K. Kihara, Eur. J. Min. 1990, 2, 63. |
| SiO2 (Tridymite) |
  |
K. Kihara, T. Matsumoto, M. Imamura, Z. Kristallogr. 1986, 177, 39. |
|
SiS2
(EXBG8X)
|
  |
J. Evers, P. Mayer, L. Möckl, G. Oehlinger, R. Köppe, H. Schnöckel, Inorg. Chem. 2015, 54, 1240. |
|
TiO2 (Rutile)
(GMDRW2)
|
  |
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)
(GMDR5X)
|
  |
E. H. Kisi, M. M. Elcombe, Acta Cryst. 1989, C45, 1867. |
|
ZnS (Zincblende)
(55XPK0)
|
  |
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, and selected oxides and sulfides
| Structure (Object Code) |
3D Representation (link) |
Reference |
| Alum |
  |
M. I. Kay, D. T. Cromer, Acta Cryst. 1970, B26, 1349. |
|
Beryl
(1Y8PEJ)
|
  |
G. Bergerhoff, W. Nowacki, Schweiz. Miner. Petr. Mitt. 1955, 35, 410. |
|
Ca2[Mo6S8]
(6RBQE0)
|
  |
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
(QDNGV5)
|
  |
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
(92KBQ6)
|
  |
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
(55XPW0)
|
  |
J. Löns, H. Schulz, Acta Cryst. 1967, 23, 434. |
|
Topaz
(GMDR9X)
|
  |
G. D. Gatta, F. Nestola, G. D. Bromiley, A. Loose, Am. Mineral. 2006, 91, 1839. |
|
YBa2Cu3O7
(LV9806)
|
  |
P. Schweiss, W. Reichardt, M. Braden, G. Collin, G. Heger, H. Claus, A. Erb, Phys. Rev. B 1994, 49, 1387. |
|
Zeolite A
(1YP695)
|
  |
R. Y. Yanagida, A. A. Amaro, K. Seff, J Phys. Chem. 1973, 77, 805. |
|
Zircon
(R65Q88)
|
  |
Z. Mursic, T. Vogt, H. Boysen, F. Frey, J. Appl. Cryst. 1992, 25, 519. |
Intermetallics and related
| Structure |
3D Representation (link) |
Reference |
| AlB2 |
  |
M. Merz, P. Schweiss, T. Wolf, H. von Löhneysen, S. Schuppler, J. Phys. Soc. Jpn. 2014, 83, 024714. |
|
Ca2Si
(6RPBYK)
|
  |
R. Nedumkandathil, D. E. Benson, J. Grins, K. Spektor, U. Häussermann, J. Solid State Chem. 2015, 222, 18. |
|
CaSi
(KVQJR4)
|
  |
A. Currao, J. Curda, R. Nesper, Z. Anorg. Allg. Chem. 1996, 622, 85. |
|
Cu2MnAl
(JYPNL5)
|
  |
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
(VP1EG4)
|
  |
J. Witte, H. G. Schnering, W. Klemm, Z. Anorg. Allg. Chem. 1964, 327, 260. |
|
NaTl
(DL05VR)
|
  |
M. Tadin, J. Schneider, H. Boysen, F. Frey, Mat. Science Forum 1991, 79-82, 635. |
Metal-organic frameworks
Noble gas compounds
| Structure |
3D Representation (link) |
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. |
| (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. |
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 please contact guenther.thiele@fu-berlin.de directly.
This work was supported by an E-Learning grant from CeDiS - Center für Digitale Systeme of the Freie Universität Berlin.
AR/3D Structural Database by Jonas R. Schmid, Günther Thiele is licensed under a Creative Commons Attribution 4.0 International License.
