cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708449
title: Materials Data on Na4H6Se2O11 by Materials Project

description: Na4H6Se2O11 crystallizes in the orthorhombic Fdd2 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 2.42–2.89 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent SeO4 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NaO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.
DOI: 10.17188/1708451
title: Materials Data on Fe3TeC9SO9 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: 10.17188/1708452
title: Materials Data on Nb12Ga3Ge by Materials Project

description: Nb12Ga3Ge crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Ga atoms. The Nb–Nb bond length is 2.58 Å. There are two shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Ga atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. All Nb–Ga bond lengths are 2.90 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Ga, and one Ge atom. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. All Nb–Ga bond lengths are 2.90 Å. The Nb–Ge bond length is 2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra, faces with four equivalent GaNb12 cuboctahedra, and faces with four equivalent GeNb12 cuboctahedra. In the second Ga site, Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with two equivalent GeNb12 cuboctahedra, edges with four equivalent GaNb12 cuboctahedra, and faces with eight equivalent GaNb12 cuboctahedra. Ge is bonded to twelve Nb atoms to form GeNb12 cuboctahedra that share edges with two equivalent GaNb12 cuboctahedra, edges with four equivalent GeNb12 cuboctahedra, and faces with eight equivalent GaNb12 cuboctahedra.
DOI: 10.17188/1708453
title: Materials Data on NaVH2(OF2)2 by Materials Project

description: NaVH2(OF2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded to one O2- and five F1- atoms to form corner-sharing NaOF5 octahedra. The corner-sharing octahedral tilt angles are 62°. The Na–O bond length is 2.40 Å. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.60 Å. There are a spread of V–F bond distances ranging from 1.83–1.89 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one V5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one V5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one V5+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V5+ atom.
DOI: 10.17188/1708454
title: Materials Data on H8AuC2S2N4Cl by Materials Project

description: (AuC2H8(N2S)2)2Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four AuC2H8(N2S)2 clusters. In each AuC2H8(N2S)2 cluster, Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.30 Å. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- 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 four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a water-like geometry to one Au1+ and one C4+ atom.
DOI: 10.17188/1708456
title: Materials Data on Li2TiVO4 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: 10.17188/1708457
title: Materials Data on Hf3Sn by Materials Project

description: Hf3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Sn atoms to form distorted HfHf8Sn4 cuboctahedra that share corners with twelve equivalent HfHf8Sn4 cuboctahedra, edges with eight equivalent HfHf8Sn4 cuboctahedra, edges with eight equivalent SnHf12 cuboctahedra, faces with four equivalent SnHf12 cuboctahedra, and faces with ten equivalent HfHf8Sn4 cuboctahedra. There are four shorter (3.06 Å) and four longer (3.20 Å) Hf–Hf bond lengths. All Hf–Sn bond lengths are 3.20 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Sn atoms. All Hf–Sn bond lengths are 3.06 Å. Sn is bonded to twelve Hf atoms to form SnHf12 cuboctahedra that share corners with four equivalent SnHf12 cuboctahedra, edges with eight equivalent SnHf12 cuboctahedra, edges with sixteen equivalent HfHf8Sn4 cuboctahedra, faces with four equivalent SnHf12 cuboctahedra, and faces with eight equivalent HfHf8Sn4 cuboctahedra.
DOI: 10.17188/1708458
title: Materials Data on Li13Ni15O28 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: 10.17188/1708459
title: Materials Data on K2Hf2O5 by Materials Project

description: K2Hf2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.23 Å. Hf4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of Hf–O bond distances ranging from 2.02–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and three equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+ and two equivalent Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1708460
title: Materials Data on K2NiC4(SO)4 by Materials Project

description: K2NiC4(SO)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to three S2- and five O2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.54 Å. There are a spread of K–O bond distances ranging from 2.75–2.85 Å. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. All Ni–S bond lengths are 2.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.71 Å. The C–O bond length is 1.25 Å. In the second C3+ site, C3+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.72 Å. The C–O bond length is 1.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ni2+, and one C3+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and one C3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom.
DOI: 10.17188/1708461
title: Materials Data on Li3Ti6Co3O16 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: 10.17188/1708462
title: Materials Data on Fe(CO3)2 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: 10.17188/1708463
title: Materials Data on Mg5Sc by Materials Project

description: Mg5Sc is Magnesium-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with six equivalent ScMg12 cuboctahedra, corners with twelve equivalent MgMg9Sc3 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–Sc bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. Sc is bonded to twelve Mg atoms to form ScMg12 cuboctahedra that share corners with six equivalent ScMg12 cuboctahedra, corners with twelve equivalent MgMg9Sc3 cuboctahedra, edges with six equivalent ScMg12 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, and faces with twenty MgMg10Sc2 cuboctahedra.
DOI: 10.17188/1708464
title: Materials Data on Nd2FeAs2O by Materials Project

description: Nd2FeAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2FeAs2O ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a distorted single-bond geometry to one As3- and one O2- atom. The Nd–As bond length is 3.11 Å. The Nd–O bond length is 2.10 Å. Fe2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Fe–As bond lengths are 2.44 Å. As3- is bonded in a linear geometry to one Nd3+ and one Fe2+ atom. O2- is bonded in a linear geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1708465
title: Materials Data on FeCuS2 by Materials Project

description: CuFeS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are three shorter (2.27 Å) and three longer (2.35 Å) Fe–S bond lengths. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form distorted corner-sharing SFe3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Fe3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1708466
title: Materials Data on K2LiNdI6 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: 10.17188/1708467
title: Materials Data on Rb2AsAuCl6 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: 10.17188/1708468
title: Materials Data on Na2P4Pd3O14 by Materials Project

description: Na2Pd3P4O14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pd2+, and one P5+ atom.
DOI: 10.17188/1708469
title: Materials Data on NaEuSe2 by Materials Project

description: NaEuSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent EuSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.99 Å) and four longer (3.03 Å) Na–Se bond lengths. Eu3+ is bonded to six Se2- atoms to form EuSe6 octahedra that share corners with six equivalent EuSe6 octahedra, edges with four equivalent EuSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.99 Å) and four longer (3.03 Å) Eu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Eu3+ atoms to form a mixture of corner and edge-sharing SeNa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and two equivalent Eu3+ atoms to form SeNa4Eu2 octahedra that share corners with six equivalent SeNa4Eu2 octahedra and edges with twelve SeNa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708471
title: Materials Data on CaV2O10 by Materials Project

description: CaV2O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.77 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.68–2.00 Å. In the second V site, V is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of V–O bond distances ranging from 1.68–1.89 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three V atoms. In the second O site, O is bonded in a 2-coordinate geometry to two V atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. Both O–O bond lengths are 1.30 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca and one V atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one V atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.25 Å. In the ninth O site, O is bonded in a water-like geometry to one Ca and one O atom. In the tenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom.
DOI: 10.17188/1708472
title: Materials Data on Mg16Al12Bi by Materials Project

description: Mg16Al12Bi crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, six equivalent Al, and one Bi atom. All Mg–Mg bond lengths are 3.03 Å. All Mg–Al bond lengths are 3.17 Å. The Mg–Bi bond length is 3.20 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.15 Å) and four longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. Al is bonded in a 11-coordinate geometry to seven Mg, three equivalent Al, and one Bi atom. There are one shorter (2.77 Å) and two longer (2.82 Å) Al–Al bond lengths. The Al–Bi bond length is 3.28 Å. Bi is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms.
DOI: 10.17188/1708473
title: Materials Data on CrBiO4 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: 10.17188/1708474
title: Materials Data on V3Br by Materials Project

description: V3Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Br atoms to form distorted VV8Br4 cuboctahedra that share corners with twelve equivalent VV8Br4 cuboctahedra, edges with eight equivalent VV8Br4 cuboctahedra, edges with eight equivalent BrV12 cuboctahedra, faces with four equivalent BrV12 cuboctahedra, and faces with ten equivalent VV8Br4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.89 Å) V–V bond lengths. All V–Br bond lengths are 2.89 Å. In the second V site, V is bonded in a square co-planar geometry to eight equivalent V and four equivalent Br atoms. All V–Br bond lengths are 2.51 Å. Br is bonded to twelve V atoms to form distorted BrV12 cuboctahedra that share corners with four equivalent BrV12 cuboctahedra, edges with eight equivalent BrV12 cuboctahedra, edges with sixteen equivalent VV8Br4 cuboctahedra, faces with four equivalent BrV12 cuboctahedra, and faces with eight equivalent VV8Br4 cuboctahedra.