cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199118
title: Materials Data on CsTiBr3 by Materials Project

description: CsTiBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent TiBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent TiBr6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.92 Å) and six longer (3.97 Å) Cs–Br bond lengths. Ti2+ is bonded to six equivalent Br1- atoms to form TiBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent TiBr6 octahedra. All Ti–Br bond lengths are 2.70 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1199119
title: Materials Data on K2TeBr6 by Materials Project

description: K2TeBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.72 Å. Te4+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Te–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Te4+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Te4+ atom.
DOI: 10.17188/1199120
title: Materials Data on PbClF by Materials Project

description: PbFCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are four shorter (3.12 Å) and one longer (3.25 Å) Pb–Cl bond lengths. All Pb–F bond lengths are 2.57 Å. Cl1- is bonded in a 5-coordinate geometry to five equivalent Pb2+ and four equivalent F1- atoms. All Cl–F bond lengths are 3.31 Å. F1- is bonded to four equivalent Pb2+ and four equivalent Cl1- atoms to form a mixture of face and edge-sharing FPb4Cl4 tetrahedra.
DOI: 10.17188/1199121
title: Materials Data on BiTeI by Materials Project

description: BiTeI is Calaverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Bi3+ is bonded to three equivalent Te2- and three equivalent I1- atoms to form edge-sharing BiTe3I3 octahedra. All Bi–Te bond lengths are 3.07 Å. All Bi–I bond lengths are 3.30 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent I1- atoms. All Te–I bond lengths are 4.41 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.
DOI: 10.17188/1199122
title: Materials Data on C(ClF)2 by Materials Project

description: CCl2F2 is gamma plutonium structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight dichlorodifluoromethane molecules. C4+ is bonded in a tetrahedral geometry to two equivalent Cl1- and two equivalent F1- atoms. Both C–Cl bond lengths are 1.76 Å. Both C–F bond lengths are 1.36 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1199123
title: Materials Data on Li2FeBr4 by Materials Project

description: Li2FeBr4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent FeBr6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.74 Å) and two longer (2.75 Å) Li–Br bond lengths. Fe2+ is bonded to six Br1- atoms to form FeBr6 octahedra that share edges with two equivalent FeBr6 octahedra and edges with eight equivalent LiBr6 octahedra. There are two shorter (2.64 Å) and four longer (2.65 Å) Fe–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Li1+ and one Fe2+ atom to form a mixture of edge and corner-sharing BrLi4Fe square pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1199124
title: Materials Data on NaClO4 by Materials Project

description: NaClO4 is Zircon-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.74 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1199125
title: Materials Data on PbIF by Materials Project

description: PbFI is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PbFI sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 4-coordinate geometry to four equivalent I1- and four equivalent F1- atoms. All Pb–I bond lengths are 3.40 Å. All Pb–F bond lengths are 2.59 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.
DOI: 10.17188/1199126
title: Materials Data on NdC2 by Materials Project

description: NdC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.59 Å) and eight longer (2.79 Å) Nd–C bond lengths. C1- is bonded in a 6-coordinate geometry to five equivalent Nd2+ and one C1- atom. The C–C bond length is 1.30 Å.
DOI: 10.5517/ccdc.csd.cc1zjcnj
title: CCDC 1832988: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.5517/ccdc.csd.cc1zjbtn
title: CCDC 1832962: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.17188/1199127
title: Materials Data on SbSBr by Materials Project

description: SbSBr crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two SbSBr ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded to three equivalent S2- and two equivalent Br1- atoms to form edge-sharing SbS3Br2 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–2.71 Å. There are one shorter (2.93 Å) and one longer (2.96 Å) Sb–Br bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.5517/ccdc.csd.cc20wmsb
title: CCDC 1873602: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.5517/ccdc.csd.cc20wmvd
title: CCDC 1873604: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.17188/1199128
title: Materials Data on Tb6FeBi2 by Materials Project

description: Tb6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Tb–Fe bond lengths are 2.84 Å. Both Tb–Bi bond lengths are 3.32 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Tb–Fe bond length is 3.30 Å. All Tb–Bi bond lengths are 3.32 Å. Fe is bonded in a 9-coordinate geometry to nine Tb atoms. Bi is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.5517/ccdc.csd.cc24mj1c
title: CCDC 1984962: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.17188/1199129
title: Materials Data on NaMnBi by Materials Project

description: NaMnBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to four equivalent Mn and five equivalent Bi atoms. All Na–Mn bond lengths are 3.53 Å. There are one shorter (3.32 Å) and four longer (3.34 Å) Na–Bi bond lengths. Mn is bonded to four equivalent Na and four equivalent Bi atoms to form a mixture of distorted edge and face-sharing MnNa4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.86 Å. Bi is bonded in a 9-coordinate geometry to five equivalent Na and four equivalent Mn atoms.
DOI: 10.5517/ccdc.csd.cc24mj2d
title: CCDC 1984963: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.17188/1199130
title: Materials Data on Rb2TeCl6 by Materials Project

description: Rb2TeCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent TeCl6 octahedra. All Rb–Cl bond lengths are 3.72 Å. Te4+ is bonded to six equivalent Cl1- atoms to form TeCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Te4+ atom.
DOI: 10.5517/ccdc.csd.cc24mj3f
title: CCDC 1984964: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.5517/ccdc.csd.cc24mhx6
title: CCDC 1984958: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.17188/1199131
title: Materials Data on Rb2(NbCl3)3 by Materials Project

description: Rb2(NbCl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.70 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.60 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Rb1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing ClRb3Nb tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Rb1+ and one Nb+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms.
DOI: 10.5517/ccdc.csd.cc24mhw5
title: CCDC 1984957: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.5517/ccdc.csd.cc24mhy7
title: CCDC 1984959: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.5517/ccdc.csd.cc24mhz8
title: CCDC 1984960: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.17188/1199132
title: Materials Data on CsVCl3 by Materials Project

description: CsVCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent VCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.69 Å) and six longer (3.90 Å) Cs–Cl bond lengths. V2+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent VCl6 octahedra. All V–Cl bond lengths are 2.50 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent V2+ atoms.
DOI: 10.5517/ccdc.csd.cc24mj0b
title: CCDC 1984961: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Laura Cañadillas-Delgado, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2021|Chemical Science|12|1038|doi:10.1039/D0SC04918B
DOI: 10.17188/1199133
title: Materials Data on Rb2MnCl4 by Materials Project

description: Rb2MnCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–3.62 Å. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.53 Å) and four longer (2.56 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted ClRb5Mn octahedra that share corners with seventeen ClRb4Mn2 octahedra, edges with eight equivalent ClRb5Mn octahedra, and faces with four equivalent ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.5517/ccdc.csd.cc25kdcj
title: CCDC 2012717: Experimental Crystal Structure Determination

description: Related Article: B. Pramodh, P. Naresh, S. Naveen, N.K. Lokanath, S. Ganguly, J. Panda, S. Murugesan, A.V. Raghu, Ismail Warad|2020|Chem. Data Collect.|31|100587|doi:10.1016/j.cdc.2020.100587
DOI: 10.17188/1199134
title: Materials Data on GaBiO3 by Materials Project

description: BiGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.95 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 GaO6 octahedra. All Bi–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent Ga3+ and four equivalent Bi3+ atoms.
DOI: 10.5517/ccdc.csd.cc25lnm2
title: CCDC 2013934: Experimental Crystal Structure Determination

description: Related Article: Jiaxin Zhao, Jian Zhao, Xinrui He, Zeqing Tan, Xiao Cheng, Qiuju Han, Chuanjian Zhou|2021|J.Mater.Chem.C|9|1000|doi:10.1039/D0TC04679E
DOI: 10.17188/1199135
title: Materials Data on Li2CoCl4 by Materials Project

description: Li2CoCl4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with four equivalent LiCl6 octahedra, and edges with four equivalent CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.57 Å) and two longer (2.58 Å) Li–Cl bond lengths. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share edges with two equivalent CoCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Co–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Co2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Co2+ atom to form a mixture of edge and corner-sharing ClLi4Co square pyramids.
DOI: 10.5517/ccdc.csd.cc25lnn3
title: CCDC 2013935: Experimental Crystal Structure Determination

description: Related Article: Jiaxin Zhao, Jian Zhao, Xinrui He, Zeqing Tan, Xiao Cheng, Qiuju Han, Chuanjian Zhou|2021|J.Mater.Chem.C|9|1000|doi:10.1039/D0TC04679E
DOI: 10.5517/ccdc.csd.cc25lnp4
title: CCDC 2013936: Experimental Crystal Structure Determination

description: Related Article: Jiaxin Zhao, Jian Zhao, Xinrui He, Zeqing Tan, Xiao Cheng, Qiuju Han, Chuanjian Zhou|2021|J.Mater.Chem.C|9|1000|doi:10.1039/D0TC04679E
DOI: 10.17188/1199136
title: Materials Data on TlIO3 by Materials Project

description: TlO3I crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tl1+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are three shorter (3.04 Å) and six longer (3.25 Å) Tl–O bond lengths. O2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms.
DOI: 10.5517/ccdc.csd.cc25mcls
title: CCDC 2014615: Experimental Crystal Structure Determination

description: Related Article: Xin-Da Huang, Ge-Hua Wen, Song-Song Bao, Jia-Ge Jia, Li-Min Zheng|2021|Chemical Science|12|929|doi:10.1039/D0SC04851H
DOI: 10.17188/1199137
title: Materials Data on CuBiS2 by Materials Project

description: CuBiS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent BiS5 square pyramids, corners with four equivalent CuS4 tetrahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with eight equivalent CuS4 tetrahedra, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.61–3.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Bi3+ atoms to form corner-sharing SCu2Bi2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi3+ atoms.
DOI: 10.5517/ccdc.csd.cc25mckr
title: CCDC 2014614: Experimental Crystal Structure Determination

description: Related Article: Xin-Da Huang, Ge-Hua Wen, Song-Song Bao, Jia-Ge Jia, Li-Min Zheng|2021|Chemical Science|12|929|doi:10.1039/D0SC04851H
DOI: 10.17188/1199138
title: Materials Data on LiAlCl4 by Materials Project

description: LiAlCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with two equivalent AlCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with two equivalent AlCl4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–Cl bond distances ranging from 2.48–2.89 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent LiCl6 octahedra and edges with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.15 Å) and two longer (2.18 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom.
DOI: 10.17188/1199139
title: Materials Data on NaBiO2 by Materials Project

description: NaBiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.44–2.68 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.15 Å) and two longer (2.38 Å) Bi–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Bi3+ atoms.
DOI: 10.5517/ccdc.csd.cc25t3ns
title: CCDC 2020135: Experimental Crystal Structure Determination

description: Related Article: Akane Suzuki, Xueying Guo, Zhenyang Lin, Makoto Yamashita|2021|Chemical Science|12|917|doi:10.1039/D0SC05478J