cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741299
title: Materials Data on Co2CuN2 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: 10.17188/1741300
title: Materials Data on Li3Co3SbO8 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: 10.17188/1741301
title: Materials Data on ZrCuF6 by Materials Project

description: CuZrF6 is High-temperature superconductor-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Zr4+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.03 Å) and three longer (2.04 Å) Zr–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom.
DOI: 10.17188/1741302
title: Materials Data on Y2CuPt by Materials Project

description: Y2PtCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PtCu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pt and one Cu atom. The Y–Pt bond length is 2.49 Å. The Y–Cu bond length is 2.74 Å. Pt is bonded in a linear geometry to two equivalent Y atoms. Cu is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1741303
title: Materials Data on CuGe2N3 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: 10.17188/1741304
title: Materials Data on KVH6SO9 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: 10.17188/1741305
title: Materials Data on BaScCu3Se4 by Materials Project

description: BaScCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent ScSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 2.99 Å. Sc3+ is bonded to four equivalent Se2- atoms to form ScSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Sc–Se bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ScSe4 tetrahedra. All Cu–Se bond lengths are 2.65 Å. Se2- is bonded to one Ba2+, one Sc3+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeBaScCu3 trigonal bipyramids.
DOI: 10.17188/1741306
title: Materials Data on KBiF6 by Materials Project

description: KBiF6 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.63 Å) and four longer (3.11 Å) K–F bond lengths. Bi5+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.05 Å) and two longer (2.06 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Bi5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Bi5+ atom.
DOI: 10.17188/1741308
title: Materials Data on Zr9W4S by Materials Project

description: Zr9W4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent W and one S atom. Both Zr–W bond lengths are 2.97 Å. The Zr–S bond length is 3.13 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four W and one S atom. There are a spread of Zr–W bond distances ranging from 2.93–3.13 Å. The Zr–S bond length is 2.71 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Zr and six equivalent W atoms to form face-sharing WZr6W6 cuboctahedra. All W–W bond lengths are 2.73 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Zr and four W atoms. Both W–W bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1741309
title: Materials Data on Li5Mn6(BO3)6 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: 10.17188/1741310
title: Materials Data on K2Th(NO3)6 by Materials Project

description: K2Th(NO3)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (2.60 Å) and six longer (2.61 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Th–O bond distances ranging from 2.56–2.62 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.
DOI: 10.17188/1741311
title: Materials Data on U(GeIr)2 by Materials Project

description: UIr2Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.18 Å) and four longer (3.36 Å) U–Ir bond lengths. There are four shorter (3.23 Å) and four longer (3.24 Å) U–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent U and four equivalent Ge atoms to form distorted IrU4Ge4 tetrahedra that share corners with twelve equivalent GeU4Ir4 tetrahedra, edges with two equivalent GeU4Ir4 tetrahedra, edges with four equivalent IrU4Ge4 tetrahedra, and faces with four equivalent IrU4Ge4 tetrahedra. All Ir–Ge bond lengths are 2.50 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.40 Å) and four longer (2.49 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent U and four equivalent Ir atoms to form distorted GeU4Ir4 tetrahedra that share corners with twelve equivalent IrU4Ge4 tetrahedra, edges with two equivalent IrU4Ge4 tetrahedra, edges with four equivalent GeU4Ir4 tetrahedra, and faces with four equivalent GeU4Ir4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Ir atoms.
DOI: 10.17188/1741313
title: Materials Data on BaC2 by Materials Project

description: BaC2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma 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 nine C1- atoms. There are a spread of Ba–C bond distances ranging from 2.85–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten C1- atoms. There are a spread of Ba–C bond distances ranging from 2.87–3.07 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 7-coordinate geometry to four Ba2+ and three C1- atoms. All C–C bond lengths are 1.56 Å. In the second C1- site, C1- is bonded in a 8-coordinate geometry to five Ba2+ and three C1- atoms. Both C–C bond lengths are 1.57 Å. In the third C1- site, C1- is bonded in a 8-coordinate geometry to five Ba2+ and three C1- atoms. The C–C bond length is 1.57 Å.
DOI: 10.17188/1741314
title: Materials Data on Ti3S2 by Materials Project

description: Ti3S2 is Ilmenite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Ti–S bond lengths. S is bonded to six equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing STi6 pentagonal pyramids.
DOI: 10.17188/1741315
title: Materials Data on CaCo(SiO3)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: 10.17188/1741316
title: Materials Data on CuP2H18C6Cl by Materials Project

description: CuCuCl2(P(CH3)3)4 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four copper molecules, four copper chloride molecules, and sixteen trimethylphosphine molecules.
DOI: 10.17188/1741317
title: Materials Data on Tb(AlFe)6 by Materials Project

description: TbFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.23 Å) and eight longer (3.28 Å) Tb–Fe bond lengths. There are a spread of Tb–Al bond distances ranging from 2.87–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Al6Fe4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Fe–Fe bond lengths. There are two shorter (2.52 Å) and four longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, six Fe, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tb and six Fe atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1741319
title: Materials Data on SnPClO2 by Materials Project

description: SnPO2Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four SnPO2Cl ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded in a 3-coordinate geometry to two equivalent O2- and one Cl1- atom. Both Sn–O bond lengths are 2.22 Å. The Sn–Cl bond length is 2.56 Å. P3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P3+ atom. Cl1- is bonded in a single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1741320
title: Materials Data on Ta9P2O25 by Materials Project

description: Ta9P2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta+4.44+ sites. In the first Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.95 Å) and four longer (2.03 Å) Ta–O bond length. In the second Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Ta–O bond distances ranging from 1.85–2.30 Å. In the third Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Ta–O bond distances ranging from 1.86–2.32 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta+4.44+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. There is one shorter (1.85 Å) and one longer (2.03 Å) O–Ta bond length. In the third O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. The O–Ta bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.44+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. The O–Ta bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.44+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.44+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms.
DOI: 10.17188/1741321
title: Materials Data on Sr4CoN4 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: 10.17188/1741323
title: Materials Data on Mn9(FeN4)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: 10.17188/1741324
title: Materials Data on Li3Fe4(BO3)4 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: 10.17188/1741325
title: Materials Data on V3Pb5O12F by Materials Project

description: V3Pb5O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.76 Å) V–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.99 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.61 Å. Both Pb–F bond lengths are 3.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. F1- is bonded to six equivalent Pb2+ atoms to form face-sharing FPb6 octahedra.
DOI: 10.17188/1741327
title: Materials Data on In2Ni6C by Materials Project

description: Ni6In2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four Ni, four equivalent In, and one C atom. All Ni–Ni bond lengths are 2.67 Å. All Ni–In bond lengths are 2.71 Å. The Ni–C bond length is 1.90 Å. In the second Ni site, Ni is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Ni–In bond lengths are 2.74 Å. Both Ni–C bond lengths are 1.92 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with four equivalent NiIn4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, edges with eight equivalent InNi12 cuboctahedra, faces with four equivalent InNi12 cuboctahedra, and faces with eight NiIn4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Ni–Ni bond lengths are 2.71 Å. All Ni–In bond lengths are 2.63 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with four equivalent NiIn4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, edges with eight equivalent InNi12 cuboctahedra, faces with four equivalent InNi12 cuboctahedra, and faces with eight NiIn4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Ni–In bond lengths are 2.63 Å. In is bonded to twelve Ni atoms to form InNi12 cuboctahedra that share corners with twelve equivalent InNi12 cuboctahedra, edges with eight NiIn4Ni8 cuboctahedra, faces with four NiIn4Ni8 cuboctahedra, faces with six equivalent InNi12 cuboctahedra, and faces with four equivalent CNi6 octahedra. C is bonded to six Ni atoms to form CNi6 octahedra that share corners with eight NiIn4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, and faces with eight equivalent InNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1741328
title: Materials Data on Li3V4O8 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: 10.17188/1741329
title: Materials Data on AlHg3(OF3)2 by Materials Project

description: Hg3Al(OF3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded in a distorted square co-planar geometry to two equivalent O and two equivalent F atoms. Both Hg–O bond lengths are 2.18 Å. Both Hg–F bond lengths are 2.55 Å. Al is bonded in an octahedral geometry to six equivalent F atoms. All Al–F bond lengths are 1.82 Å. O is bonded in a trigonal planar geometry to three equivalent Hg atoms. F is bonded in a distorted single-bond geometry to one Hg and one Al atom.
DOI: 10.17188/1741330
title: Materials Data on HfNi2Sb by Materials Project

description: HfNi2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to eight equivalent Ni and six equivalent Sb atoms. There are six shorter (2.74 Å) and two longer (2.84 Å) Hf–Ni bond lengths. All Hf–Sb bond lengths are 3.18 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Hf, one Ni, and three equivalent Sb atoms. The Ni–Ni bond length is 2.53 Å. All Ni–Sb bond lengths are 2.55 Å. Sb is bonded to six equivalent Hf and six equivalent Ni atoms to form a mixture of distorted face and corner-sharing SbHf6Ni6 cuboctahedra.
DOI: 10.17188/1741331
title: Materials Data on YHgB by Materials Project

description: YHgB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded to six equivalent Hg and four equivalent B atoms to form a mixture of distorted face and corner-sharing YHg6B4 tetrahedra. All Y–Hg bond lengths are 3.07 Å. All Y–B bond lengths are 2.66 Å. Hg is bonded in a distorted q6 geometry to six equivalent Y and four equivalent B atoms. All Hg–B bond lengths are 2.66 Å. B is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Hg atoms.