cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280527
title: Materials Data on K2CoP2WO10 by Materials Project

description: K2WCoP2O10 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.70 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–O bond distances ranging from 1.81–2.09 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Co–O bond distances ranging from 2.07–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W6+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1280529
title: Materials Data on Cs4CO4 by Materials Project

description: Cs4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–3.42 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one C4+ atom.
DOI: 10.17188/1280530
title: Materials Data on LiFe(GeO3)2 (SG:14) 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: 10.17188/1280531
title: Materials Data on C7F3 by Materials Project

description: (C)6CF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ethyne molecules, twenty fluoroform molecules, and one hundred and sixteen methane molecules.
DOI: 10.17188/1280532
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent CO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids. There are a spread of C–O bond distances ranging from 1.39–1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one C4+ atom.
DOI: 10.17188/1280533
title: Materials Data on Al3Bi5I12 by Materials Project

description: Al3Bi5I12 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Al3Bi5I12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.56–2.58 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.54–2.59 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to four Bi and one I atom. There are a spread of Bi–Bi bond distances ranging from 3.05–3.43 Å. The Bi–I bond length is 3.68 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.05 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four Bi and two equivalent I atoms. The Bi–Bi bond length is 3.16 Å. Both Bi–I bond lengths are 3.69 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to three Bi and three I atoms. All Bi–I bond lengths are 3.57 Å. There are seven inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Al atom. In the second I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the third I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the fourth I site, I is bonded in a single-bond geometry to one Al atom. In the fifth I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the sixth I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the seventh I site, I is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1280534
title: Materials Data on Cs4CO4 by Materials Project

description: Cs4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.79–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.66–3.60 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one C4+ atom.
DOI: 10.17188/1280536
title: Materials Data on Fe5C2 by Materials Project

description: Fe5C2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are two shorter (1.96 Å) and one longer (2.25 Å) Fe–C bond lengths. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.29 Å. In the fourth Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the sixth Fe site, Fe is bonded to four C atoms to form distorted edge-sharing FeC4 tetrahedra. There are a spread of Fe–C bond distances ranging from 2.01–2.03 Å. In the seventh Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.25 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.22 Å. In the tenth Fe site, Fe is bonded to four C atoms to form distorted edge-sharing FeC4 tetrahedra. There are a spread of Fe–C bond distances ranging from 2.01–2.05 Å. There are four inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the third C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the fourth C site, C is bonded in a 6-coordinate geometry to seven Fe atoms.
DOI: 10.17188/1280538
title: Materials Data on K3Cr(CN)6 by Materials Project

description: K3Cr(CN)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four chromium molecules and one K(CN)2 framework. In the K(CN)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.34 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.03 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom.
DOI: 10.17188/1280540
title: Materials Data on CoAg(NO3)3 (SG:14) 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: 10.17188/1280543
title: Materials Data on FeCl3 by Materials Project

description: FeCl3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one FeCl3 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form corner-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.13–2.30 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.10–2.21 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1280544
title: Materials Data on LaP5 (SG:11) 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: 10.17188/1280546
title: Materials Data on Cu3Sn4PbO12 by Materials Project

description: Cu3PbSn4O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight SnO6 octahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) Pb–O bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Sn–O bond lengths are 2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are five shorter (2.10 Å) and one longer (2.11 Å) Sn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two equivalent Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1280548
title: Materials Data on Na2Co(NO3)4 by Materials Project

description: Na2Co(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.79 Å. Co2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Co–O bond distances ranging from 2.07–2.63 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Co2+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Co2+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Co2+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co2+, and one N5+ atom.
DOI: 10.17188/1280549
title: Materials Data on NaNd(SO4)2 by Materials Project

description: NaNd(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.66 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom.
DOI: 10.17188/1280550
title: Materials Data on Yb23Mg4Cu7 by Materials Project

description: Yb23Cu7Mg4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Yb atoms to form corner-sharing MgYb12 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.72 Å) Mg–Yb bond lengths. In the second Mg site, Mg is bonded to two equivalent Mg and ten Yb atoms to form MgYb10Mg2 cuboctahedra that share corners with four MgYb12 cuboctahedra and faces with two equivalent MgYb10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–Yb bond distances ranging from 3.48–3.64 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to one Mg and four equivalent Cu atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Yb–Cu bond lengths. In the second Yb site, Yb is bonded in a distorted bent 150 degrees geometry to two equivalent Mg, two equivalent Yb, and two Cu atoms. Both Yb–Yb bond lengths are 3.69 Å. There are one shorter (2.93 Å) and one longer (2.94 Å) Yb–Cu bond lengths. In the third Yb site, Yb is bonded in a 4-coordinate geometry to two Mg, two equivalent Yb, and two equivalent Cu atoms. Both Yb–Yb bond lengths are 3.82 Å. Both Yb–Cu bond lengths are 3.50 Å. In the fourth Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Cu atoms. All Yb–Cu bond lengths are 2.89 Å. In the fifth Yb site, Yb is bonded in a distorted T-shaped geometry to two equivalent Mg, ten Yb, and one Cu atom. Both Yb–Yb bond lengths are 3.81 Å. The Yb–Cu bond length is 3.62 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to eight Yb and one Cu atom. The Cu–Cu bond length is 2.51 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to nine Yb atoms.
DOI: 10.17188/1280551
title: Materials Data on HfTl8(MoO4)6 by Materials Project

description: Tl8Hf(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.12 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is three shorter (1.78 Å) and one longer (1.86 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.78 Å) and one longer (1.87 Å) Mo–O bond length. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.38 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.27 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and four Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and four Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms.
DOI: 10.17188/1280552
title: Materials Data on Bi12Rh3Br2 by Materials Project

description: (RhBi4)3(Br)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional and consists of sixteen hydrobromic acid molecules and one RhBi4 framework. In the RhBi4 framework, there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.87–2.95 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (2.87 Å) and four longer (2.88 Å) Rh–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted water-like geometry to two Rh atoms. In the second Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Rh atoms. In the third Bi site, Bi is bonded in a distorted water-like geometry to two Rh atoms.