cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695047
title: Materials Data on Sr(H8O5)2 by Materials Project

description: Sr(H8O5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.69 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms.
DOI: 10.17188/1695048
title: Materials Data on Ti5Fe7O18 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: 10.17188/1695050
title: Materials Data on BaH(BrO3)2 by Materials Project

description: BaH(O3Br)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one H and ten O atoms. The Ba–H bond length is 3.05 Å. There are a spread of Ba–O bond distances ranging from 2.81–3.09 Å. H is bonded in a single-bond geometry to one Ba atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.68 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.70 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.69 Å. Br is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1695051
title: Materials Data on SmGa7Co5 by Materials Project

description: SmCo5Ga7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 3-coordinate geometry to six Co and fourteen Ga atoms. There are a spread of Sm–Co bond distances ranging from 3.03–3.23 Å. There are a spread of Sm–Ga bond distances ranging from 3.20–3.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Sm, five Co, and eight Ga atoms. There are one shorter (2.54 Å) and four longer (3.09 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.57–2.75 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to one Sm, seven Co, and six Ga atoms. There are two shorter (2.79 Å) and four longer (3.01 Å) Co–Co bond lengths. There are four shorter (2.55 Å) and two longer (2.58 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to one Sm, six Co, and seven Ga atoms. There are one shorter (2.48 Å) and one longer (2.76 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.49–2.82 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four Co, and six Ga atoms. There are four shorter (2.38 Å) and two longer (2.78 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, five Co, and five Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaSm2Ga5Co5 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.59 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, four Co, and four equivalent Ga atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Sm, five Co, and four equivalent Ga atoms.
DOI: 10.17188/1695052
title: Materials Data on NbSeBr by Materials Project

description: NbSeBr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb3+ is bonded to three equivalent Se2- and three equivalent Br1- atoms to form distorted edge-sharing NbSe3Br3 octahedra. All Nb–Se bond lengths are 2.54 Å. All Nb–Br bond lengths are 2.86 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms.
DOI: 10.17188/1695053
title: Materials Data on La4CeZn5 by Materials Project

description: CeLa4Zn5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.19 Å. There are two inequivalent La sites. In the first La site, La is bonded in a body-centered cubic geometry to eight Zn atoms. All La–Zn bond lengths are 3.23 Å. In the second La site, La is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.21 Å) and four longer (3.22 Å) La–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent La atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight La atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1695055
title: Materials Data on K2Na4Co2O5 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: 10.17188/1695056
title: Materials Data on CrO3 by Materials Project

description: CrO3 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of two CrO3 ribbons oriented in the (0, 0, 1) direction. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1695057
title: Materials Data on H7C2SNO2 by Materials Project

description: (CH3)2NH2C2NH6S2O4 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethanesulfonamide molecules and two dimethylazanium molecules.
DOI: 10.17188/1695058
title: Materials Data on Sm2Mn2Al2Fe13 by Materials Project

description: Sm2Mn2Fe13Al2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to two equivalent Mn, sixteen Fe, and one Al atom. Both Sm–Mn bond lengths are 3.36 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.35 Å. The Sm–Al bond length is 3.12 Å. Mn is bonded in a 10-coordinate geometry to two equivalent Sm, eight Fe, and two equivalent Al atoms. There are a spread of Mn–Fe bond distances ranging from 2.43–2.45 Å. Both Mn–Al bond lengths are 2.59 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Sm, two equivalent Mn, six Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeSm3Mn2AlFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–Al bond length is 2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm, one Mn, seven Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. The Fe–Al bond length is 2.58 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Mn, six Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.79 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Mn, seven Fe, and two equivalent Al atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. There are one shorter (2.74 Å) and one longer (2.77 Å) Fe–Al bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, eight Fe, and two equivalent Al atoms. Both Fe–Al bond lengths are 2.55 Å. Al is bonded in a 4-coordinate geometry to one Sm, two equivalent Mn, ten Fe, and one Al atom. The Al–Al bond length is 2.56 Å.
DOI: 10.17188/1695060
title: Materials Data on K2Mg2(MoO4)3 by Materials Project

description: K2Mg2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.99 Å) and three longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.39 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Mg–O bond lengths are 2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Mg–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom.
DOI: 10.17188/1695061
title: Materials Data on CsSm(MoO4)2 by Materials Project

description: CsSm(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.45 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.77 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Sm3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sm3+, and one Mo6+ atom.
DOI: 10.17188/1695062
title: Materials Data on Li4Ti3Nb2Cr3O16 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: 10.17188/1695064
title: Materials Data on Tb(CoB)4 by Materials Project

description: Tb(CoB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tb4+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are eight shorter (2.87 Å) and four longer (2.89 Å) Tb–B bond lengths. Co2+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are two shorter (2.04 Å) and three longer (2.10 Å) Co–B bond lengths. B3- is bonded in a 6-coordinate geometry to three equivalent Tb4+, five equivalent Co2+, and one B3- atom. The B–B bond length is 1.74 Å.
DOI: 10.17188/1695065
title: Materials Data on ScV(SeO4)2 by Materials Project

description: ScV(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.06 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom.
DOI: 10.17188/1695066
title: Materials Data on Eu3Pt2 by Materials Project

description: Eu3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in an octahedral geometry to six equivalent Pt atoms. All Eu–Pt bond lengths are 3.15 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.03 Å) and three longer (3.20 Å) Eu–Pt bond lengths. In the third Eu site, Eu is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Eu–Pt bond distances ranging from 3.06–3.44 Å. Pt is bonded in a 9-coordinate geometry to eight Eu and one Pt atom. The Pt–Pt bond length is 3.03 Å.
DOI: 10.17188/1695067
title: Materials Data on HfTiCo2 by Materials Project

description: HfTiCo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTiCo2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Co atoms. Both Hf–Co bond lengths are 2.24 Å. Ti is bonded in a linear geometry to two equivalent Co atoms. Both Ti–Co bond lengths are 2.20 Å. Co is bonded in a linear geometry to one Hf and one Ti atom.
DOI: 10.17188/1695068
title: Materials Data on CsGaH4 by Materials Project

description: CsGaH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.20–3.32 Å. Ga3+ is bonded in a tetrahedral geometry to four H1- atoms. There is two shorter (1.59 Å) and two longer (1.61 Å) Ga–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Cs1+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.
DOI: 10.17188/1695069
title: Materials Data on Ba2CoSi2O7 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: 10.17188/1695070
title: Materials Data on ZnCdSe2 by Materials Project

description: CdZnSe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six equivalent CdSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.69 Å) Cd–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent CdSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.55 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Cd tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SeZnCd3 tetrahedra.
DOI: 10.17188/1695071
title: Materials Data on H6N4O9 by Materials Project

description: NH3(HNO3)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules and six nitric acid molecules.
DOI: 10.17188/1695072
title: Materials Data on Ta6Ti(CS2)3 by Materials Project

description: TiTa6(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.44 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TiS6 octahedra, corners with three TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.56 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.33+ atoms to form CTa6 octahedra that share corners with six STa3Ti trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Ti trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.33+ atoms to form CTa6 octahedra that share corners with six STa3Ti trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Ti trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and three Ta+3.33+ atoms to form distorted STa3Ti trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Ti trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S2- site, S2- is bonded to one Ti4+ and three Ta+3.33+ atoms to form distorted STa3Ti trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Ti trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.
DOI: 10.17188/1695073
title: Materials Data on NaCdN 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: 10.17188/1695074
title: Materials Data on SmSn2 by Materials Project

description: SmSn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.22–3.55 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six equivalent Sm atoms.
DOI: 10.17188/1695075
title: Materials Data on Ba2LiVP2O9 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: 10.17188/1695076
title: Materials Data on Cs2KSbF6 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