cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713577
title: Materials Data on FeCo(NiS2)4 by Materials Project

description: FeCo(NiS2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.11 Å. Co3+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. Ni+2.50+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CoS4 tetrahedra, and edges with six equivalent NiS6 octahedra. There are three shorter (2.29 Å) and three longer (2.30 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Co3+ and three equivalent Ni+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms.
DOI: 10.17188/1713578
title: Materials Data on CaMn4(CuO4)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: 10.17188/1713579
title: Materials Data on FeOF 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: 10.17188/1713581
title: Materials Data on RbCrN2 by Materials Project

description: RbCrN2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Rb–N bond distances ranging from 3.33–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Rb–N bond distances ranging from 3.33–3.43 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.77 Å. In the second Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.77 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Rb1+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Rb1+ and two Cr5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Rb1+ and two equivalent Cr5+ atoms.
DOI: 10.17188/1713582
title: Materials Data on Li2NiP2O7 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: 10.17188/1713583
title: Materials Data on Li2TiCr3O8 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: 10.17188/1713584
title: Materials Data on Zr2U by Materials Project

description: UZr2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zr atoms. Both U–U bond lengths are 2.99 Å. All U–Zr bond lengths are 3.39 Å. Zr is bonded in a 11-coordinate geometry to six equivalent U and five equivalent Zr atoms. There are two shorter (2.99 Å) and three longer (3.04 Å) Zr–Zr bond lengths.
DOI: 10.17188/1713585
title: Materials Data on ClO5 by Materials Project

description: O2(ClO4)2 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1713586
title: Materials Data on Ga5CuSe8 by Materials Project

description: CuGa5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with six GaSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form corner-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1713587
title: Materials Data on BaSn2Bi by Materials Project

description: BaSn2Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Sn and five Bi atoms to form BaSn7Bi5 cuboctahedra that share corners with nine BaSn7Bi5 cuboctahedra and faces with seven BaSn5Bi7 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.64–3.68 Å. There are a spread of Ba–Bi bond distances ranging from 3.66–3.71 Å. In the second Ba site, Ba is bonded to five Sn and seven Bi atoms to form BaSn5Bi7 cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.74 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–3.72 Å. In the third Ba site, Ba is bonded to eleven Sn and one Bi atom to form distorted BaSn11Bi cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.69 Å. The Ba–Bi bond length is 3.67 Å. In the fourth Ba site, Ba is bonded to nine Sn and three Bi atoms to form a mixture of distorted corner and face-sharing BaSn9Bi3 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.67–3.71 Å. There are two shorter (3.67 Å) and one longer (3.69 Å) Ba–Bi bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.04 Å) and two longer (3.35 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.50 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two Bi atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.37 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Sn–Bi bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.02 Å) and two longer (3.46 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba, five Sn, and one Bi atom. There are one shorter (3.03 Å) and one longer (3.47 Å) Sn–Sn bond lengths. The Sn–Bi bond length is 3.51 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted square co-planar geometry to four Ba and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.
DOI: 10.17188/1713588
title: Materials Data on V2Ag6As2O13 by Materials Project

description: V2Ag6As2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.69–2.07 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.87 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.91 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two Ag1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and four Ag1+ atoms.
DOI: 10.17188/1713589
title: Materials Data on ReB4 by Materials Project

description: ReB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are two shorter (2.25 Å) and twelve longer (2.38 Å) Re–B bond lengths. In the second Re6+ site, Re6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing ReB12 cuboctahedra. All Re–B bond lengths are 2.40 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to one Re6+ and seven B+1.50- atoms. There is one shorter (1.69 Å) and six longer (1.94 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Re6+ and five B+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) B–B bond length.
DOI: 10.17188/1713591
title: Materials Data on Zr5(ZnSi)4 by Materials Project

description: Zr5(ZnSi)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Zn and five equivalent Si atoms. There are two shorter (3.02 Å) and two longer (3.14 Å) Zr–Zn bond lengths. There are a spread of Zr–Si bond distances ranging from 2.75–2.94 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to four equivalent Si atoms. All Zr–Si bond lengths are 2.72 Å. Zn is bonded in a 12-coordinate geometry to four equivalent Zr, five equivalent Zn, and three equivalent Si atoms. There are four shorter (2.83 Å) and one longer (2.93 Å) Zn–Zn bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Zn–Si bond lengths. Si is bonded in a 9-coordinate geometry to six Zr and three equivalent Zn atoms.
DOI: 10.17188/1713592
title: Materials Data on ErWO5 by Materials Project

description: ErWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.28–2.43 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.20 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Er and one W atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er and one W atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Er and one W atom. In the fourth O site, O is bonded in a linear geometry to one Er and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one W atom.
DOI: 10.17188/1713593
title: Materials Data on Ba4Sr(FeO3)5 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: 10.17188/1713594
title: Materials Data on LiCoPO4 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: 10.17188/1713595
title: Materials Data on Ho5(Ge5Os2)2 by Materials Project

description: Ho5(Os2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Os and twelve Ge atoms. All Ho–Os bond lengths are 3.27 Å. There are eight shorter (2.98 Å) and four longer (3.38 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded to four equivalent Os and eight Ge atoms to form distorted face-sharing HoGe8Os4 cuboctahedra. All Ho–Os bond lengths are 3.12 Å. There are a spread of Ho–Ge bond distances ranging from 2.88–3.11 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Os and ten Ge atoms. All Ho–Os bond lengths are 3.30 Å. There are a spread of Ho–Ge bond distances ranging from 3.29–3.39 Å. Os is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.44–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Ho, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Os, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å.
DOI: 10.17188/1713596
title: Materials Data on KCu2GeS4 by Materials Project

description: KCu2GeS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.98 Å) and four longer (3.44 Å) K–S bond lengths. Cu+1.50+ is bonded to four equivalent S2- atoms to form distorted CuS4 trigonal pyramids that share corners with four equivalent GeS4 tetrahedra and corners with four equivalent CuS4 trigonal pyramids. All Cu–S bond lengths are 2.39 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent CuS4 trigonal pyramids. All Ge–S bond lengths are 2.24 Å. S2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Cu+1.50+, and one Ge4+ atom.
DOI: 10.17188/1713597
title: Materials Data on Li2IO by Materials Project

description: Li2OI crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted water-like geometry to two equivalent O and two equivalent I atoms. Both Li–O bond lengths are 1.92 Å. There are one shorter (2.94 Å) and one longer (2.96 Å) Li–I bond lengths. O is bonded in a 5-coordinate geometry to four equivalent Li and one I atom. The O–I bond length is 2.60 Å. I is bonded in a 5-coordinate geometry to four equivalent Li and one O atom.
DOI: 10.17188/1713598
title: Materials Data on RbLaMnWO6 by Materials Project

description: RbLaWMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.45 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.66 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of W–O bond distances ranging from 1.88–2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Mn–O bond distances ranging from 2.14–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, two equivalent La3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, two equivalent La3+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one La3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one La3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one W6+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one W6+, and one Mn2+ atom.
DOI: 10.17188/1713599
title: Materials Data on Fe2Co(AsO7)2 by Materials Project

description: Fe2Co(AsO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.83–2.15 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There is two shorter (1.87 Å) and four longer (1.91 Å) Co–O bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Co and one O atom.
DOI: 10.17188/1713600
title: Materials Data on CaNdCrO4 by Materials Project

description: NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.77 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.75 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and one Cr3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and one Cr3+ atom to form distorted corner-sharing OCa2Nd2Cr square pyramids.
DOI: 10.17188/1713601
title: Materials Data on GaO3 by Materials Project

description: GaO3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ga is bonded to six equivalent O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ga–O bond lengths are 1.99 Å. O is bonded in a bent 120 degrees geometry to two equivalent Ga atoms.
DOI: 10.17188/1713602
title: Materials Data on NaS by Materials Project

description: NaS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–S bond lengths are 2.87 Å. S1- is bonded to six equivalent Na1+ atoms to form a mixture of corner and edge-sharing SNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.