cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717720
title: Materials Data on NaSiBO4 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: 10.17188/1717722
title: Materials Data on Li4Mn3Co2Sn3O16 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: 10.17188/1717723
title: Materials Data on ZnSi2NiO6 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: 10.17188/1717725
title: Materials Data on Fe3Ni by Materials Project

description: Fe3Ni is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Fe and three equivalent Ni atoms to form FeFe9Ni3 cuboctahedra that share corners with twelve equivalent FeFe9Ni3 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve FeFe9Ni3 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.53 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent NiFe6Ni6 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, and faces with eighteen FeFe9Ni3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to nine Fe and three equivalent Ni atoms to form FeFe9Ni3 cuboctahedra that share corners with seventeen FeFe9Ni3 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with sixteen FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with fifteen FeFe9Ni3 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.53 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the fourth Fe site, Fe is bonded to sixteen Fe atoms to form FeFe16 cuboctahedra that share corners with six equivalent NiFe6Ni6 cuboctahedra, corners with sixteen FeFe9Ni3 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, and faces with thirty-four FeFe9Ni3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–5.01 Å. Ni is bonded to six equivalent Fe and six equivalent Ni atoms to form NiFe6Ni6 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent NiFe6Ni6 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve equivalent FeFe9Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1717726
title: Materials Data on Ba2NbP2O9F by Materials Project

description: Ba2NbP2O9F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.66–3.18 Å. The Ba–F bond length is 2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.69–3.17 Å. The Ba–F bond length is 2.73 Å. Nb5+ is bonded to five O2- and one F1- atom to form NbO5F octahedra that share corners with four PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.79–2.05 Å. The Nb–F bond length is 2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Nb5+ atom.
DOI: 10.17188/1717727
title: Materials Data on LiFe(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: 10.17188/1717728
title: Materials Data on KZnCl3O2 by Materials Project

description: KZnO2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 3.43 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.52 Å. Zn is bonded in a trigonal planar geometry to three Cl atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Zn–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Zn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Zn atom. In the third Cl site, Cl is bonded in a 1-coordinate geometry to three equivalent K and one Zn atom.
DOI: 10.17188/1717730
title: Materials Data on PbO2 by Materials Project

description: PbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.82 Å. In the second Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.77 Å. In the third Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and one O2- atom. The O–O bond length is 2.12 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and one O2- atom. The O–O bond length is 2.14 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and three O2- atoms. The O–O bond length is 2.10 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one O2- atom. In the fifth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.
DOI: 10.17188/1717731
title: Materials Data on MnZnCdTe3 by Materials Project

description: MnCdZnTe3 is Stannite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra, corners with four equivalent CdTe4 tetrahedra, and corners with four equivalent ZnTe4 tetrahedra. All Mn–Te bond lengths are 2.74 Å. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra, corners with four equivalent CdTe4 tetrahedra, and corners with four equivalent ZnTe4 tetrahedra. All Cd–Te bond lengths are 2.85 Å. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra, corners with four equivalent CdTe4 tetrahedra, and corners with four equivalent ZnTe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.72 Å) Zn–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Mn2+ and two equivalent Zn2+ atoms to form corner-sharing TeMn2Zn2 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Mn2+ and two equivalent Cd2+ atoms to form corner-sharing TeMn2Cd2 tetrahedra. In the third Te2- site, Te2- is bonded to two equivalent Cd2+ and two equivalent Zn2+ atoms to form corner-sharing TeZn2Cd2 tetrahedra.
DOI: 10.17188/1717732
title: Materials Data on Li2Cr3Si3O10 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: 10.17188/1717733
title: Materials Data on Nb8Si2Sb4Pd by Materials Project

description: Nb8PdSi2Sb4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Nb+2.25+ is bonded in a 6-coordinate geometry to two equivalent Si4- and four equivalent Sb3- atoms. There are one shorter (2.64 Å) and one longer (2.66 Å) Nb–Si bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.87–3.10 Å. Pd2+ is bonded in a tetrahedral geometry to four equivalent Sb3- atoms. All Pd–Sb bond lengths are 2.65 Å. Si4- is bonded in a 10-coordinate geometry to eight equivalent Nb+2.25+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.51 Å. Sb3- is bonded in a 9-coordinate geometry to eight equivalent Nb+2.25+ and one Pd2+ atom.
DOI: 10.17188/1717734
title: Materials Data on Sr4Tl2CO9 by Materials Project

description: Sr4Tl2CO9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, edges with four equivalent TlO6 octahedra, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.07 Å. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with four equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Tl–O bond distances ranging from 2.12–2.57 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and one Tl3+ atom to form distorted OSr4Tl trigonal bipyramids that share a cornercorner with one OSr4Tl square pyramid, corners with four equivalent OSr4Tl trigonal bipyramids, edges with four equivalent OSr2Tl4 octahedra, and edges with four equivalent OSr4Tl square pyramids. In the second O2- site, O2- is bonded to two Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra, edges with four equivalent OSr2Tl4 octahedra, edges with four equivalent OSr4Tl square pyramids, and edges with four equivalent OSr4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded to four Sr2+ and one Tl3+ atom to form OSr4Tl square pyramids that share corners with four equivalent OSr4Tl square pyramids, a cornercorner with one OSr4Tl trigonal bipyramid, edges with four equivalent OSr2Tl4 octahedra, and edges with four equivalent OSr4Tl trigonal bipyramids. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one C4+ atom.
DOI: 10.17188/1717735
title: Materials Data on Mg2NiH4 by Materials Project

description: Mg2NiH4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Mg–H bond distances ranging from 2.06–2.32 Å. In the second Mg site, Mg is bonded to six H atoms to form distorted MgH6 octahedra that share corners with four equivalent MgH6 octahedra, corners with two equivalent NiH4 tetrahedra, edges with two equivalent MgH6 octahedra, and edges with two equivalent NiH4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–84°. There are a spread of Mg–H bond distances ranging from 2.24–2.33 Å. In the third Mg site, Mg is bonded to six H atoms to form distorted MgH6 octahedra that share corners with four equivalent MgH6 octahedra, corners with two equivalent NiH4 tetrahedra, edges with two equivalent MgH6 octahedra, and edges with two equivalent NiH4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–84°. There are a spread of Mg–H bond distances ranging from 2.04–2.22 Å. Ni is bonded to four H atoms to form NiH4 tetrahedra that share corners with two MgH6 octahedra and edges with two MgH6 octahedra. The corner-sharing octahedra tilt angles range from 73–92°. There are a spread of Ni–H bond distances ranging from 1.55–1.57 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Ni atom. In the second H site, H is bonded in a distorted see-saw-like geometry to three Mg and one Ni atom. In the third H site, H is bonded to four Mg and one Ni atom to form a mixture of distorted edge and corner-sharing HMg4Ni square pyramids. In the fourth H site, H is bonded in a distorted see-saw-like geometry to three equivalent Mg and one Ni atom.
DOI: 10.17188/1717736
title: Materials Data on Nb3Te4 by Materials Project

description: Nb3Te4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb+2.67+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.80–3.47 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.67+ atoms. In the second Te2- site, Te2- is bonded in a trigonal planar geometry to three equivalent Nb+2.67+ atoms.
DOI: 10.17188/1717737
title: Materials Data on Ho2Al3Fe by Materials Project

description: Ho2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, three equivalent Fe, and nine equivalent Al atoms. There are one shorter (3.29 Å) and three longer (3.35 Å) Ho–Ho bond lengths. All Ho–Fe bond lengths are 3.22 Å. There are three shorter (3.13 Å) and six longer (3.21 Å) Ho–Al bond lengths. Fe is bonded to six equivalent Ho and six equivalent Al atoms to form FeHo6Al6 cuboctahedra that share corners with six equivalent FeHo6Al6 cuboctahedra, corners with twelve equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent FeHo6Al6 cuboctahedra, and faces with eighteen equivalent AlHo6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Ho, two equivalent Fe, and four equivalent Al atoms to form AlHo6Al4Fe2 cuboctahedra that share corners with four equivalent FeHo6Al6 cuboctahedra, corners with fourteen equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent AlHo6Al4Fe2 cuboctahedra, faces with six equivalent FeHo6Al6 cuboctahedra, and faces with twelve equivalent AlHo6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1717738
title: Materials Data on RbLiSO4 by Materials Project

description: RbLiSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.60 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.53 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Li1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one S6+ atom.
DOI: 10.17188/1717739
title: Materials Data on Nd2Ga3Cu by Materials Project

description: Nd2CuGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Nd–Cu bond lengths are 3.01 Å. There are a spread of Nd–Ga bond distances ranging from 3.08–3.49 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Nd–Cu bond lengths are 3.27 Å. There are six shorter (3.07 Å) and three longer (3.47 Å) Nd–Ga bond lengths. Cu is bonded in a 9-coordinate geometry to six Nd and four Ga atoms. There are three shorter (2.60 Å) and one longer (3.25 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Nd, one Cu, and three equivalent Ga atoms.
DOI: 10.17188/1717740
title: Materials Data on RbAlH4 by Materials Project

description: RbAlH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.71–3.17 Å. Al3+ is bonded to five H1- atoms to form corner-sharing AlH5 trigonal bipyramids. There are a spread of Al–H bond distances ranging from 1.62–1.91 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a linear geometry to one Rb1+ and two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Al3+ atom.