cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199141
title: Materials Data on CsGeCl3 by Materials Project

description: CsGeCl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent GeCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.89–3.94 Å. Ge2+ is bonded to six equivalent Cl1- atoms to form GeCl6 octahedra that share corners with six equivalent GeCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.41 Å) and three longer (3.11 Å) Ge–Cl bond lengths. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1199142
title: Materials Data on NaIO3 by Materials Project

description: NaIO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Na–O bond distances ranging from 2.43–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1199143
title: Materials Data on CsICl2 by Materials Project

description: CsICl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cl atoms to form distorted edge-sharing CsCl8 hexagonal bipyramids. There are two shorter (3.66 Å) and six longer (3.83 Å) Cs–Cl bond lengths. I is bonded in a linear geometry to two equivalent Cl atoms. Both I–Cl bond lengths are 2.57 Å. Cl is bonded to four equivalent Cs and one I atom to form a mixture of distorted corner and edge-sharing ClCs4I trigonal bipyramids.
DOI: 10.5517/ccdc.csd.cc25t3kp
title: CCDC 2020132: Experimental Crystal Structure Determination

description: Related Article: Akane Suzuki, Xueying Guo, Zhenyang Lin, Makoto Yamashita|2021|Chemical Science|12|917|doi:10.1039/D0SC05478J
DOI: 10.17188/1199144
title: Materials Data on CsVI3 by Materials Project

description: CsVI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent VI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent VI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (4.15 Å) and six longer (4.29 Å) Cs–I bond lengths. V2+ is bonded to six equivalent I1- atoms to form VI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent VI6 octahedra. All V–I bond lengths are 2.86 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent V2+ atoms.
DOI: 10.5517/ccdc.csd.cc25zl70
title: CCDC 2025392: Experimental Crystal Structure Determination

description: Related Article: Yuxiang Dai, Haichao Liu, Ting Geng, Feng Ke, Shanyuan Niu, Kai Wang, Yang Qi, Bo Zou, Bing Yang, Wendy L. Mao, Yu Lin|2021|J.Mater.Chem.C|9|934|doi:10.1039/D0TC04677A
DOI: 10.17188/1199145
title: Materials Data on TiClO by Materials Project

description: TiOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.02 Å) and two longer (2.12 Å) Ti–O bond lengths. Both Ti–Cl bond lengths are 2.41 Å. O2- is bonded in a distorted see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.
DOI: 10.5517/ccdc.csd.cc26btv7
title: CCDC 2036199: Experimental Crystal Structure Determination

description: Related Article: Yue Yu, Jianai Chen, Sijie Tan, Changjiang Zhou, Weijun Li, Yujie Dong, Cheng Zhang|2021|J.Mater.Chem.C|9|888|doi:10.1039/D0TC04830E
DOI: 10.5517/ccdc.csd.cc26bx7q
title: CCDC 2036273: Experimental Crystal Structure Determination

description: Related Article: Yue Yu, Jianai Chen, Sijie Tan, Changjiang Zhou, Weijun Li, Yujie Dong, Cheng Zhang|2021|J.Mater.Chem.C|9|888|doi:10.1039/D0TC04830E
DOI: 10.5517/ccdc.csd.cc26j340
title: CCDC 2041261: Experimental Crystal Structure Determination

description: Related Article: Shin Takemoto, Kaname Yoshii, Takahiro Yamano, Akihiro Tsurusaki, Hiroyuki Matsuzaka|2021|Chem.Commun.|57|923|doi:10.1039/D0CC07278H
DOI: 10.17188/1199146
title: Materials Data on AgClO4 by Materials Project

description: AgClO4 crystallizes in the tetragonal I-42m space group. The structure is two-dimensional and consists of two AgClO4 sheets oriented in the (0, 0, 1) direction. Ag is bonded to four equivalent O atoms to form distorted AgO4 trigonal pyramids that share corners with four equivalent ClO4 tetrahedra. All Ag–O bond lengths are 2.51 Å. O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded to four equivalent O atoms to form ClO4 tetrahedra that share corners with four equivalent AgO4 trigonal pyramids.
DOI: 10.5517/ccdc.csd.cc26j351
title: CCDC 2041262: Experimental Crystal Structure Determination

description: Related Article: Shin Takemoto, Kaname Yoshii, Takahiro Yamano, Akihiro Tsurusaki, Hiroyuki Matsuzaka|2021|Chem.Commun.|57|923|doi:10.1039/D0CC07278H
DOI: 10.5517/ccdc.csd.cc26j362
title: CCDC 2041263: Experimental Crystal Structure Determination

description: Related Article: Shin Takemoto, Kaname Yoshii, Takahiro Yamano, Akihiro Tsurusaki, Hiroyuki Matsuzaka|2021|Chem.Commun.|57|923|doi:10.1039/D0CC07278H
DOI: 10.17188/1199147
title: Materials Data on LiIO3 by Materials Project

description: LiIO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted edge-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.5517/ccdc.csd.cc26j373
title: CCDC 2041264: Experimental Crystal Structure Determination

description: Related Article: Shin Takemoto, Kaname Yoshii, Takahiro Yamano, Akihiro Tsurusaki, Hiroyuki Matsuzaka|2021|Chem.Commun.|57|923|doi:10.1039/D0CC07278H
DOI: 10.17188/1199148
title: Materials Data on Ag3SI by Materials Project

description: Ag3SI crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Ag–S bond lengths. There are one shorter (3.02 Å) and one longer (3.24 Å) Ag–I bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Ag1+ atoms. I1- is bonded in a 3-coordinate geometry to six equivalent Ag1+ atoms.
DOI: 10.5517/ccdc.csd.cc26nf9m
title: CCDC 2045420: Experimental Crystal Structure Determination

description: Related Article: Samuel D. Griggs, Alejandro Martin-Roncero, Adam Nelson, Stephen P. Marsden|2021|Chem.Commun.|57|919|doi:10.1039/D0CC07625B
DOI: 10.5517/ccdc.csd.cc26nfbn
title: CCDC 2045421: Experimental Crystal Structure Determination

description: Related Article: Samuel D. Griggs, Alejandro Martin-Roncero, Adam Nelson, Stephen P. Marsden|2021|Chem.Commun.|57|919|doi:10.1039/D0CC07625B
DOI: 10.17188/1199149
title: Materials Data on SbSeI by Materials Project

description: SbSeI crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SbSeI ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded to three equivalent Se2- and two equivalent I1- atoms to form edge-sharing SbSe3I2 square pyramids. There are one shorter (2.64 Å) and two longer (2.84 Å) Sb–Se bond lengths. Both Sb–I bond lengths are 3.16 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.5517/ccdc.csd.cc26nfcp
title: CCDC 2045422: Experimental Crystal Structure Determination

description: Related Article: Samuel D. Griggs, Alejandro Martin-Roncero, Adam Nelson, Stephen P. Marsden|2021|Chem.Commun.|57|919|doi:10.1039/D0CC07625B
DOI: 10.17188/1199150
title: Materials Data on PbBrCl by Materials Project

description: PbClBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to three equivalent Br1- and four equivalent Cl1- atoms. There are one shorter (3.01 Å) and two longer (3.24 Å) Pb–Br bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.93–3.30 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms.
DOI: 10.17188/1199151
title: Materials Data on CrSBr by Materials Project

description: CrSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one CrSBr sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of corner and edge-sharing CrS4Br2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.39 Å) and two longer (2.42 Å) Cr–S bond lengths. Both Cr–Br bond lengths are 2.53 Å. S2- is bonded to four equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing SCr4 trigonal pyramids. Br1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.
DOI: 10.17188/1199152
title: Materials Data on Hg3(ClO)2 by Materials Project

description: Hg3O2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.42 Å. There are a spread of Hg–Cl bond distances ranging from 2.71–3.26 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.11 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Hg–Cl bond lengths. O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.
DOI: 10.17188/1199154
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.60 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the second O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms.
DOI: 10.17188/1199155
title: Materials Data on TiBrO by Materials Project

description: TiOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOBr sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing TiBr2O4 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. Both Ti–Br bond lengths are 2.59 Å. O2- is bonded in a see-saw-like geometry to four equivalent Ti3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1199156
title: Materials Data on Ce2BiO2 by Materials Project

description: Ce2BiO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Ce–Bi bond lengths are 3.52 Å. All Ce–O bond lengths are 2.34 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. O is bonded to four equivalent Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1199157
title: Materials Data on CsMgCl3 by Materials Project

description: CsMgCl3 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 MgCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent MgCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.71 Å) and six longer (3.89 Å) Cs–Cl bond lengths. Mg2+ is bonded to six equivalent Cl1- atoms to form MgCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent MgCl6 octahedra. All Mg–Cl bond lengths are 2.52 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1199158
title: Materials Data on Bi4Te7Pb by Materials Project

description: PbBi4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction and one PbBi2Te4 sheet oriented in the (0, 0, 1) direction. In the Bi2Te3 sheet, Bi3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. In the PbBi2Te4 sheet, Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.26 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1199159
title: Materials Data on SbSI by Materials Project

description: SbSI crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four SbSI ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two equivalent I1- atoms. Both Sb–S bond lengths are 2.52 Å. There are one shorter (3.06 Å) and one longer (3.07 Å) Sb–I bond lengths. S2- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. I1- is bonded in a 2-coordinate geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1199160
title: Materials Data on PbBrF by Materials Project

description: PbFBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pb2+ is bonded in a 4-coordinate geometry to five equivalent Br1- and four equivalent F1- atoms. There are four shorter (3.23 Å) and one longer (3.53 Å) Pb–Br bond lengths. All Pb–F bond lengths are 2.59 Å. Br1- is bonded in a 9-coordinate geometry to five equivalent Pb2+ and four equivalent F1- atoms. All Br–F bond lengths are 3.46 Å. F1- is bonded to four equivalent Pb2+ and four equivalent Br1- atoms to form a mixture of edge and face-sharing FPb4Br4 tetrahedra.
DOI: 10.17188/1199161
title: Materials Data on Ca2BrN by Materials Project

description: Ca2NBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.47 Å. All Ca–Br bond lengths are 3.11 Å. N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six equivalent Ca2+ atoms.
DOI: 10.17188/1199162
title: Materials Data on NiP3 by Materials Project

description: NiP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent P+0.33- atoms to form NiP6 octahedra that share corners with six equivalent NiP6 octahedra and corners with twelve equivalent PNi2P2 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ni–P bond lengths are 2.28 Å. P+0.33- is bonded to two equivalent Ni1+ and two equivalent P+0.33- atoms to form distorted PNi2P2 tetrahedra that share corners with four equivalent NiP6 octahedra, corners with ten equivalent PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths.
DOI: 10.17188/1199163
title: Materials Data on RbClO3 by Materials Project

description: RbClO3 is Potassium chlorate-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (3.04 Å) and six longer (3.19 Å) Rb–O bond lengths. O is bonded in a 1-coordinate geometry to three equivalent Rb and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1199164
title: Materials Data on Bi2Pd3S2 by Materials Project

description: Pd3Bi2S2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four equivalent Bi and two equivalent S atoms. There are two shorter (2.82 Å) and two longer (3.12 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.35 Å. Bi is bonded in a 3-coordinate geometry to six equivalent Pd and one S atom. The Bi–S bond length is 3.32 Å. S is bonded in a 3-coordinate geometry to three equivalent Pd and one Bi atom.
DOI: 10.17188/1199165
title: Materials Data on U(ClO)2 by Materials Project

description: UO2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded in a distorted linear geometry to three O2- and four equivalent Cl1- atoms. There are a spread of U–O bond distances ranging from 1.78–2.52 Å. There are two shorter (2.73 Å) and two longer (2.78 Å) U–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent U6+ atoms.
DOI: 10.17188/1199166
title: Materials Data on Cs3Mo2Br9 by Materials Project

description: Cs3Mo2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with nine CsBr12 cuboctahedra, corners with three equivalent MoBr6 octahedra, faces with seven CsBr12 cuboctahedra, and faces with four equivalent MoBr6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cs–Br bond distances ranging from 3.80–4.18 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent MoBr6 octahedra. There are six shorter (3.83 Å) and six longer (3.96 Å) Cs–Br bond lengths. Mo3+ is bonded to six Br1- atoms to form MoBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, faces with seven CsBr12 cuboctahedra, and a faceface with one MoBr6 octahedra. There are three shorter (2.59 Å) and three longer (2.63 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Mo3+ atom. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms.
DOI: 10.17188/1199167
title: Materials Data on CsCu2Br3 by Materials Project

description: CsCu2Br3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–3.89 Å. Cu1+ is bonded to four Br1- atoms to form a mixture of edge and corner-sharing CuBr4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1199168
title: Materials Data on BiSbO4 by Materials Project

description: BiSbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.77 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (1.99 Å) and four longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two equivalent Sb5+ atoms.