cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688954
title: Materials Data on C9Cl by Materials Project

description: (C)8CCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four chloromethane molecules and one hundred and ninety-two methane molecules.
DOI: 10.17188/1688956
title: Materials Data on SrTi(OF3)2 by Materials Project

description: SrTi(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to three O and five F atoms. There are a spread of Sr–O bond distances ranging from 2.85–2.99 Å. There are a spread of Sr–F bond distances ranging from 2.39–2.46 Å. Ti is bonded in an octahedral geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.86–1.93 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr atoms. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a linear geometry to one Sr and one Ti atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom.
DOI: 10.17188/1688957
title: Materials Data on RbTmN4O15 by Materials Project

description: RbTmN4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.53 Å. Tm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.51 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, one Tm, and one N atom. In the second O site, O is bonded in a 3-coordinate geometry to one Rb, one Tm, and one N atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one N atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Rb, one Tm, and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one N atom. In the seventh O site, O is bonded in a water-like geometry to one Tm and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one N atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Rb, one Tm, and one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.33 Å) O–O bond length. In the fourteenth O site, O is bonded in a water-like geometry to one Tm and one O atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Rb and one O atom.
DOI: 10.17188/1688958
title: Materials Data on VBiO3 by Materials Project

description: BiVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.97 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Bi–O bond lengths are 2.79 Å. O2- is bonded in a distorted linear geometry to two equivalent V3+ and four equivalent Bi3+ atoms.
DOI: 10.5517/ccdc.csd.cc1z75q3
title: CCDC 1824155: Experimental Crystal Structure Determination

description: Related Article: Jin-Feng Li, Kai-Long Ji, Peng Sun, Qiang Cai, Xiao-Ling Zheng, Yi-Dian Xiao, Dong-Hua Cao, Chun-Fen Xiao, Zong-Yi Zhang, Xiao-Nian Li, Hua-Bin Hu, Zhi-Yong Yu, You-Kai Xu|2021|Phytochemistry|183|112651|doi:10.1016/j.phytochem.2020.112651
DOI: 10.5517/ccdc.csd.cc239rkr
title: CCDC 1945794: Experimental Crystal Structure Determination

description: Related Article: Bin Zhao, Bo Xu|2021|Org.Biomol.Chem.|19|568|doi:10.1039/D0OB02417A
DOI: 10.17188/1688962
title: Materials Data on H8CBrN5O3 by Materials Project

description: CN5H6O2H2OBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hbr water molecules and four CN5H6O2 clusters. In each CN5H6O2 cluster, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+2.20- atom. The N–N bond length is 1.35 Å. In the second N+2.20- site, N+2.20- is bonded in a distorted trigonal planar geometry to one N+2.20- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.20- site, N+2.20- is bonded in a 3-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.04 Å. In the fourth N+2.20- site, N+2.20- is bonded in a trigonal non-coplanar geometry to one N+2.20- and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the fifth N+2.20- site, N+2.20- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.20- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.20- atom.
DOI: 10.17188/1688963
title: Materials Data on CaI by Materials Project

description: CaI is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent I atoms to form a mixture of distorted face, edge, and corner-sharing CaI6 pentagonal pyramids. All Ca–I bond lengths are 3.31 Å. I is bonded to six equivalent Ca atoms to form a mixture of distorted face, edge, and corner-sharing ICa6 pentagonal pyramids.
DOI: 10.5517/ccdc.csd.cc24fx4n
title: CCDC 1979571: Experimental Crystal Structure Determination

description: Related Article: Pedro Paulo Ferreira da Rosa, Shiori Miyazaki, Haruna Sakamoto, Yuichi Kitagawa, Kiyoshi Miyata, Tomoko Akama, Masato Kobayashi, Koji Fushimi, Ken Onda, Tetsuya Taketsugu, and Yasuchika Hasegawa|2021|J.Phys.Chem.A|125|209|doi:10.1021/acs.jpca.0c09337
DOI: 10.5517/ccdc.csd.cc24fx5p
title: CCDC 1979572: Experimental Crystal Structure Determination

description: Related Article: Pedro Paulo Ferreira da Rosa, Shiori Miyazaki, Haruna Sakamoto, Yuichi Kitagawa, Kiyoshi Miyata, Tomoko Akama, Masato Kobayashi, Koji Fushimi, Ken Onda, Tetsuya Taketsugu, and Yasuchika Hasegawa|2021|J.Phys.Chem.A|125|209|doi:10.1021/acs.jpca.0c09337
DOI: 10.17188/1688964
title: Materials Data on Li3Cr(Si2O5)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.5517/ccdc.csd.cc24fx8s
title: CCDC 1979575: Experimental Crystal Structure Determination

description: Related Article: Pedro Paulo Ferreira da Rosa, Shiori Miyazaki, Haruna Sakamoto, Yuichi Kitagawa, Kiyoshi Miyata, Tomoko Akama, Masato Kobayashi, Koji Fushimi, Ken Onda, Tetsuya Taketsugu, and Yasuchika Hasegawa|2021|J.Phys.Chem.A|125|209|doi:10.1021/acs.jpca.0c09337
DOI: 10.5517/ccdc.csd.cc24fx9t
title: CCDC 1979576: Experimental Crystal Structure Determination

description: Related Article: Pedro Paulo Ferreira da Rosa, Shiori Miyazaki, Haruna Sakamoto, Yuichi Kitagawa, Kiyoshi Miyata, Tomoko Akama, Masato Kobayashi, Koji Fushimi, Ken Onda, Tetsuya Taketsugu, and Yasuchika Hasegawa|2021|J.Phys.Chem.A|125|209|doi:10.1021/acs.jpca.0c09337
DOI: 10.17188/1688965
title: Materials Data on RbP2H5O8 by Materials Project

description: RbH5(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (3.03 Å) and two longer (3.04 Å) Rb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom.
DOI: 10.17188/1688966
title: Materials Data on K2BiMoPO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1688968
title: Materials Data on In3Cu by Materials Project

description: CuIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to twelve equivalent In atoms to form CuIn12 cuboctahedra that share corners with twelve equivalent CuIn12 cuboctahedra, edges with twenty-four equivalent InIn8Cu4 cuboctahedra, faces with six equivalent CuIn12 cuboctahedra, and faces with twelve equivalent InIn8Cu4 cuboctahedra. All Cu–In bond lengths are 3.17 Å. In is bonded to four equivalent Cu and eight equivalent In atoms to form InIn8Cu4 cuboctahedra that share corners with twelve equivalent InIn8Cu4 cuboctahedra, edges with eight equivalent CuIn12 cuboctahedra, edges with sixteen equivalent InIn8Cu4 cuboctahedra, faces with four equivalent CuIn12 cuboctahedra, and faces with fourteen equivalent InIn8Cu4 cuboctahedra. All In–In bond lengths are 3.17 Å.
DOI: 10.17188/1688969
title: Materials Data on CdMoO2 by Materials Project

description: MoCdO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.22 Å. Cd2+ is bonded to six equivalent O2- atoms to form edge-sharing CdO6 octahedra. There are two shorter (2.33 Å) and four longer (2.46 Å) Cd–O bond lengths. O2- is bonded to two equivalent Mo2+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd3Mo2 square pyramids.
DOI: 10.5517/ccdc.csd.cc256xq1
title: CCDC 2002653: Experimental Crystal Structure Determination

description: Related Article: Gopi Perumal, Mohanraj Kandasamy, Balaji Ganesan, Karthick Govindan, Harsha Sathya, Min-Yuan Hung, Gopal Chandru Senadi, Ya-Ching Wu, Wei-Yu Lin|2021|Tetrahedron|80|131891|doi:10.1016/j.tet.2020.131891
DOI: 10.5517/ccdc.csd.cc256xr2
title: CCDC 2002654: Experimental Crystal Structure Determination

description: Related Article: Gopi Perumal, Mohanraj Kandasamy, Balaji Ganesan, Karthick Govindan, Harsha Sathya, Min-Yuan Hung, Gopal Chandru Senadi, Ya-Ching Wu, Wei-Yu Lin|2021|Tetrahedron|80|131891|doi:10.1016/j.tet.2020.131891
DOI: 10.5517/ccdc.csd.cc256xs3
title: CCDC 2002655: Experimental Crystal Structure Determination

description: Related Article: Gopi Perumal, Mohanraj Kandasamy, Balaji Ganesan, Karthick Govindan, Harsha Sathya, Min-Yuan Hung, Gopal Chandru Senadi, Ya-Ching Wu, Wei-Yu Lin|2021|Tetrahedron|80|131891|doi:10.1016/j.tet.2020.131891
DOI: 10.17188/1688971
title: Materials Data on Li3Mn2CoO6 by Materials Project

description: Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.09–2.47 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.94–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn+2.50+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1688972
title: Materials Data on YbAlB4 by Materials Project

description: YbAlB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Yb3+ is bonded to twelve B+1.50- atoms to form YbB12 cuboctahedra that share edges with four equivalent YbB12 cuboctahedra, edges with eight equivalent AlB12 cuboctahedra, faces with four equivalent YbB12 cuboctahedra, and faces with four equivalent AlB12 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.58 Å) Yb–B bond lengths. Al3+ is bonded to twelve B+1.50- atoms to form AlB12 cuboctahedra that share edges with four equivalent AlB12 cuboctahedra, edges with eight equivalent YbB12 cuboctahedra, faces with four equivalent YbB12 cuboctahedra, and faces with four equivalent AlB12 cuboctahedra. There are four shorter (2.48 Å) and eight longer (2.54 Å) Al–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms. There is two shorter (1.79 Å) and one longer (1.97 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.
DOI: 10.17188/1688973
title: Materials Data on Li7Mn5O12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.5517/ccdc.csd.cc25qlzh
title: CCDC 2017727: Experimental Crystal Structure Determination

description: Related Article: Sumaira Abbas, Imtiaz-ud-Din, Mehwish Mehmood, M. Khawar Rauf, S. Sikander Azam, Ihsan-ul Haq, M. Nawaz Tahir, Nousheen Parvaiz|2021|J.Mol.Struct.|1230|129870|doi:10.1016/j.molstruc.2021.129870
DOI: 10.5517/ccdc.csd.cc25rjq6
title: CCDC 2018618: Experimental Crystal Structure Determination

description: Related Article: Hongyan Zhang, Wenlang Li, Qiuyi Huang, Guangxi Huang, Zhenguo Chi, Bing Shi Li|2021|Dyes Pigm.|187|109128|doi:10.1016/j.dyepig.2020.109128
DOI: 10.17188/1688975
title: Materials Data on YbAu by Materials Project

description: AuYb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Yb–Au bond distances ranging from 3.04–3.14 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Yb atoms.
DOI: 10.17188/1688976
title: Materials Data on BaSrTm4O8 by Materials Project

description: BaSrTm4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.89 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.91 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Tm–O bond distances ranging from 2.21–2.31 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–O bond distances ranging from 2.24–2.34 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Tm–O bond distances ranging from 2.21–2.32 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of edge and corner-sharing OSr2Tm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form distorted edge-sharing OBa2Tm3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tm3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms.
DOI: 10.17188/1688977
title: Materials Data on CrGa by Materials Project

description: CrGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Ga atoms to form CrCr6Ga6 cuboctahedra that share faces with two equivalent GaCr12 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. All Cr–Ga bond lengths are 2.62 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.79 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. Both Cr–Cr bond lengths are 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.48–2.70 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Cr atoms to form GaCr12 cuboctahedra that share faces with two equivalent CrCr6Ga6 cuboctahedra. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–3.00 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two equivalent Ga atoms.