cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744082
title: Materials Data on V5B6 by Materials Project

description: V5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of V–B bond distances ranging from 2.24–2.33 Å. In the second V+2.40+ site, V+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of V–B bond distances ranging from 2.22–2.33 Å. In the third V+2.40+ site, V+2.40+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are eight shorter (2.30 Å) and four longer (2.36 Å) V–B bond lengths. There are three inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to seven V+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.76 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to six V+2.40+ and three B2- atoms. The B–B bond length is 1.73 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to seven V+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.80 Å.
DOI: 10.17188/1744083
title: Materials Data on Pr3Nd by Materials Project

description: NdPr3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve Pr atoms to form NdPr12 cuboctahedra that share corners with four equivalent NdPr12 cuboctahedra, corners with eight equivalent PrPr8Nd4 cuboctahedra, edges with eight equivalent NdPr12 cuboctahedra, edges with sixteen equivalent PrPr8Nd4 cuboctahedra, faces with four equivalent NdPr12 cuboctahedra, and faces with fourteen PrPr8Nd4 cuboctahedra. All Nd–Pr bond lengths are 3.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Nd and eight Pr atoms to form PrPr8Nd4 cuboctahedra that share corners with twelve equivalent PrPr8Nd4 cuboctahedra, edges with eight equivalent NdPr12 cuboctahedra, edges with sixteen PrPr8Nd4 cuboctahedra, faces with four equivalent NdPr12 cuboctahedra, and faces with fourteen PrPr8Nd4 cuboctahedra. All Pr–Pr bond lengths are 3.72 Å. In the second Pr site, Pr is bonded to four equivalent Nd and eight equivalent Pr atoms to form PrPr8Nd4 cuboctahedra that share corners with four equivalent PrPr8Nd4 cuboctahedra, corners with eight equivalent NdPr12 cuboctahedra, edges with twenty-four PrPr8Nd4 cuboctahedra, faces with six equivalent NdPr12 cuboctahedra, and faces with twelve PrPr8Nd4 cuboctahedra.
DOI: 10.17188/1744084
title: Materials Data on RbYbZnSe3 by Materials Project

description: RbYbZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.57 Å) and two longer (3.98 Å) Rb–Se bond lengths. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. All Yb–Se bond lengths are 2.92 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent YbSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.54 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent Yb3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Yb3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1744085
title: Materials Data on K2NaDyCl6 by Materials Project

description: K2NaDyCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent DyCl6 octahedra. All K–Cl bond lengths are 3.79 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.63 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Dy3+ atom.
DOI: 10.17188/1744086
title: Materials Data on Ti4Zn3SnO12 by Materials Project

description: Ti4Zn3SnO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent SnO12 cuboctahedra, and faces with six equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–O bond lengths are 1.93 Å. Zn2+ is bonded to twelve equivalent O2- atoms to form ZnO12 cuboctahedra that share corners with four equivalent SnO12 cuboctahedra, corners with eight equivalent ZnO12 cuboctahedra, faces with two equivalent SnO12 cuboctahedra, faces with four equivalent ZnO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.72 Å) and eight longer (2.74 Å) Zn–O bond lengths. Sn2+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Sn–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent Ti4+, three equivalent Zn2+, and one Sn2+ atom.
DOI: 10.17188/1744087
title: Materials Data on Ca3Co4Sn13 by Materials Project

description: Ca3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Ca–Co bond lengths are 3.41 Å. There are four shorter (3.34 Å) and eight longer (3.43 Å) Ca–Sn bond lengths. Co is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. All Co–Sn bond lengths are 2.62 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Ca, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.04–3.28 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1744088
title: Materials Data on Li9V3P8O29 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: 10.17188/1744089
title: Materials Data on Sr2CrOsO6 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: 10.17188/1744090
title: Materials Data on Na2AlFe(SiO3)4 by Materials Project

description: Na2FeAl(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Fe3+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Fe3+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms.
DOI: 10.17188/1744091
title: Materials Data on Ti2SeN2 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: 10.17188/1744092
title: Materials Data on Pb(CO)4 by Materials Project

description: (C)2PbC2O4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of four ethyne molecules and one PbC2O4 framework. In the PbC2O4 framework, Pb2+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing PbO8 hexagonal bipyramids. There are four shorter (2.62 Å) and four longer (2.74 Å) Pb–O bond lengths. C+1.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C+1.50+ atom.
DOI: 10.17188/1744093
title: Materials Data on MgTi by Materials Project

description: MgTi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with five equivalent MgMg6Ti6 cuboctahedra, corners with thirteen TiMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. There are a spread of Mg–Ti bond distances ranging from 3.00–3.33 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg7Ti5 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg7Ti5 cuboctahedra, faces with nine TiMg7Ti5 cuboctahedra, and faces with eleven MgMg6Ti6 cuboctahedra. There are one shorter (3.02 Å) and two longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.10–3.31 Å. In the third Mg site, Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with eight equivalent MgMg7Ti5 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with four equivalent TiMg7Ti5 cuboctahedra, edges with fourteen MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.93–3.00 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with four equivalent TiMg7Ti5 cuboctahedra, corners with fourteen MgMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.66–2.95 Å. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine TiMg7Ti5 cuboctahedra, edges with eight TiMg7Ti5 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.67–3.01 Å. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgMg6Ti6 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with six TiMg7Ti5 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg7Ti5 cuboctahedra.
DOI: 10.17188/1744094
title: Materials Data on Li32Mn11Cr5O48 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: 10.17188/1744096
title: Materials Data on Li2V2SiGeO10 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: 10.17188/1744097
title: Materials Data on Th3Ni3Sn4 by Materials Project

description: Th3Ni3Sn4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Sn atoms. All Th–Ni bond lengths are 2.96 Å. There are four shorter (3.30 Å) and four longer (3.39 Å) Th–Sn bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.68 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ni atoms.
DOI: 10.17188/1744098
title: Materials Data on Bi4O7 by Materials Project

description: Bi4O7 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Bi+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1744099
title: Materials Data on Gd(Ga2Fe)4 by Materials Project

description: Gd(FeGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Ga atoms. All Gd–Fe bond lengths are 3.32 Å. There are four shorter (2.96 Å) and eight longer (3.17 Å) Gd–Ga bond lengths. Fe is bonded to two equivalent Gd, two equivalent Fe, and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeGd2Ga8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. There are four shorter (2.53 Å) and four longer (2.63 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Gd, four equivalent Fe, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.80 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Gd, four equivalent Fe, and five Ga atoms. The Ga–Ga bond length is 2.76 Å.
DOI: 10.17188/1744100
title: Materials Data on Na3Fe5O8 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: 10.17188/1744101
title: Materials Data on BaAlCuSbO5 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: 10.17188/1744102
title: Materials Data on V(PbN)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1744103
title: Materials Data on In(Co11B3)2 by Materials Project

description: In(Co11B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Co–Co bond lengths are 2.39 Å. In the second Co site, Co is bonded in a distorted trigonal non-coplanar geometry to one Co and three equivalent B atoms. All Co–B bond lengths are 2.08 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to one In and two equivalent B atoms. The Co–In bond length is 2.57 Å. Both Co–B bond lengths are 2.12 Å. In is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1744104
title: Materials Data on ReNO4 by Materials Project

description: (ReO4)2N2 is Iron carbide-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four ammonia molecules and four rhenium;tetrahydrate molecules.
DOI: 10.17188/1744105
title: Materials Data on YAgSe2 by Materials Project

description: YAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with four equivalent YSe6 octahedra, corners with six equivalent AgSe4 trigonal pyramids, edges with four equivalent YSe6 octahedra, and edges with three equivalent AgSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Y–Se bond distances ranging from 2.87–2.91 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with six equivalent YSe6 octahedra, corners with four equivalent AgSe4 trigonal pyramids, and edges with three equivalent YSe6 octahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Ag–Se bond distances ranging from 2.72–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Y3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeY3Ag2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Y3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeY3Ag2 square pyramids.
DOI: 10.17188/1744106
title: Materials Data on NaCoAsCO7 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: 10.17188/1744107
title: Materials Data on Hf3TiV8 by Materials Project

description: Hf3TiV8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve V atoms. There are three shorter (3.16 Å) and one longer (3.19 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 3.01–3.07 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ti, and twelve V atoms. The Hf–Ti bond length is 3.13 Å. There are nine shorter (3.01 Å) and three longer (3.10 Å) Hf–V bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, three equivalent Ti, and twelve V atoms. All Hf–Ti bond lengths are 3.13 Å. There are three shorter (2.95 Å) and nine longer (3.01 Å) Hf–V bond lengths. Ti is bonded in a 7-coordinate geometry to four Hf and twelve V atoms. There are three shorter (2.97 Å) and nine longer (3.00 Å) Ti–V bond lengths. There are four inequivalent V sites. In the first V site, V is bonded to four Hf, two equivalent Ti, and six V atoms to form a mixture of face, edge, and corner-sharing VHf4Ti2V6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.54–2.59 Å. In the second V site, V is bonded to five Hf, one Ti, and six V atoms to form a mixture of face, edge, and corner-sharing VHf5TiV6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.56–2.63 Å. In the third V site, V is bonded to three equivalent Hf, three equivalent Ti, and six V atoms to form VHf3Ti3V6 cuboctahedra that share corners with eighteen VHf4Ti2V6 cuboctahedra, edges with six equivalent VHf3Ti3V6 cuboctahedra, and faces with eighteen VHf4Ti2V6 cuboctahedra. In the fourth V site, V is bonded to six Hf and six V atoms to form VHf6V6 cuboctahedra that share corners with eighteen VHf4Ti2V6 cuboctahedra, edges with six equivalent VHf6V6 cuboctahedra, and faces with eighteen VHf4Ti2V6 cuboctahedra.
DOI: 10.17188/1744108
title: Materials Data on BaIrN2 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