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AR and 3D structure database

Content:

Element allotropes

Aristotypes of structural chemistry

Minerals, Silicates

Intermetallics

Metal-organic frameworks

Boranes

Noble gas compounds

Isomerism

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.
     


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. 195727, 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.
XeF    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. 200140, 3002. 

Isomerism

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. 
     
     
     
     
     
     
     
     



Selected Bravais lattices and space groups 

Lattice/Space group (*.zip) 3D-Representation and QR Code Browser (Link) 
Triclinic primitive  
Monoclinic primitive  
Monoclinic base centered  
Orthorhombic base centered  
Tetragonal primitive  
Rhombohedral  
Hexagonal primitive  
Cubic primitive  
Cubic body centered  
Cubic face centered  
P -1  
2  
21  
21/m  
21/c  
2221  
P n m a  
42/m  
32 1  
32 1  
3 2  
F m -3 m (Screws)  
F m -3 m (Mirrows)  


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.

Orbital

QR Code Browser (Link) - 3D-Representation - QR Code Merge Cube and Object Code (Link)
1s  
 2p  
 3dxy   
3dz2   
3pz   

4fz3 

 

4fz(x2-y2)

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. 

Creative Commons Lizenzvertrag
AR/3D-Structural Database by Jonas R. Schmid, Günther Thiele is licensed under a Creative Commons Attribution 4.0 International License.