cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744188
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.84 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.09 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.04 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.28 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.01 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.00 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.76 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.58 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.35 Å) and one longer (2.79 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.52 Å) and one longer (2.86 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.64 Å. In the sixth Si site, Si is bonded in a 2-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms.
DOI: 10.17188/1744189
title: Materials Data on VCuO3 by Materials Project

description: CuVO3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Cu–O bond lengths are 2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and two Cu1+ atoms.
DOI: 10.17188/1744190
title: Materials Data on Na2V3O7 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: 10.17188/1744191
title: Materials Data on Ta5Al3C by Materials Project

description: Ta5Al3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Ta–Al bond distances ranging from 2.76–3.01 Å. Both Ta–C bond lengths are 2.25 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to two equivalent Ta and six equivalent Al atoms. Both Ta–Ta bond lengths are 2.68 Å. All Ta–Al bond lengths are 2.72 Å. Al is bonded in a 9-coordinate geometry to nine Ta atoms. C is bonded to six equivalent Ta atoms to form face-sharing CTa6 octahedra.
DOI: 10.17188/1744192
title: Materials Data on NbV2Mo by Materials Project

description: NbV2Mo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbV2Mo ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent V atoms. Both Nb–V bond lengths are 2.22 Å. V is bonded in a linear geometry to one Nb and one Mo atom. The V–Mo bond length is 2.19 Å. Mo is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1744193
title: Materials Data on NaAlSiO4 by Materials Project

description: NaAlSiO4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1744194
title: Materials Data on GdSiO4 by Materials Project

description: GdSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.77 Å. Si is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Si–O bond distances ranging from 1.64–2.25 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Gd and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and two equivalent Si atoms.
DOI: 10.17188/1744195
title: Materials Data on Sr3Zn by Materials Project

description: Sr3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Zn atoms to form distorted SrSr8Zn4 cuboctahedra that share corners with twelve equivalent SrSr8Zn4 cuboctahedra, edges with eight equivalent ZnSr12 cuboctahedra, edges with sixteen equivalent SrSr8Zn4 cuboctahedra, faces with four equivalent ZnSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Zn4 cuboctahedra. All Sr–Sr bond lengths are 3.87 Å. All Sr–Zn bond lengths are 3.87 Å. Zn is bonded to twelve equivalent Sr atoms to form ZnSr12 cuboctahedra that share corners with twelve equivalent ZnSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Zn4 cuboctahedra, faces with six equivalent ZnSr12 cuboctahedra, and faces with twelve equivalent SrSr8Zn4 cuboctahedra.
DOI: 10.17188/1744196
title: Materials Data on Co6O7F5 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: 10.17188/1744197
title: Materials Data on In2As2Cl2O5 by Materials Project

description: In2As2O5Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2As2O5Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- and one Cl1- atom to form distorted InClO5 octahedra that share corners with three equivalent InCl2O4 octahedra and an edgeedge with one InClO5 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.15–2.28 Å. The In–Cl bond length is 2.51 Å. In the second In3+ site, In3+ is bonded to four O2- and two Cl1- atoms to form distorted InCl2O4 octahedra that share corners with three equivalent InClO5 octahedra and an edgeedge with one InCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.17–2.26 Å. There are one shorter (2.46 Å) and one longer (2.73 Å) In–Cl bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.94 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two In3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.
DOI: 10.17188/1744198
title: Materials Data on VAgO3 by Materials Project

description: AgVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with seven AgO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with eight equivalent VO4 tetrahedra and edges with three equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.25–3.08 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with five AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.30–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Ag1+ atoms.
DOI: 10.17188/1744199
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1744200
title: Materials Data on MgTa2Zn2O8 by Materials Project

description: MgTa2Zn2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ta–O bond distances ranging from 1.85–2.27 Å. Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to one Ta5+ and three equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids.
DOI: 10.17188/1744201
title: Materials Data on Ca4Mn3CrO11 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: 10.17188/1744202
title: Materials Data on Li2MnF6 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: 10.17188/1744203
title: Materials Data on Mn2In2O7 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: 10.17188/1744204
title: Materials Data on MgMn(GeO3)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: 10.17188/1744205
title: Materials Data on K2YAgCl6 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: 10.17188/1744206
title: Materials Data on Th5Pb4 by Materials Project

description: Th5Pb4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Th–Pb bond lengths are 3.50 Å. In the second Th site, Th is bonded to seven Pb atoms to form a mixture of distorted corner, edge, and face-sharing ThPb7 pentagonal bipyramids. There are a spread of Th–Pb bond distances ranging from 3.25–3.45 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Th atoms to form distorted face-sharing PbTh6 octahedra. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Th atoms.
DOI: 10.17188/1744207
title: Materials Data on VH10N2(OF2)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: 10.17188/1744209
title: Materials Data on BaNaH6Ir by Materials Project

description: NaBaIrH6 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one BaIrH6 framework. In the BaIrH6 framework, Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra and faces with four equivalent IrH6 octahedra. All Ba–H bond lengths are 2.79 Å. Ir3+ is bonded to six equivalent H1- atoms to form IrH6 octahedra that share faces with four equivalent BaH12 cuboctahedra. All Ir–H bond lengths are 1.69 Å. H1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ir3+ atom.
DOI: 10.17188/1744210
title: Materials Data on BaMo6I2O25 by Materials Project

description: BaMo6O25I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.75–2.24 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Mo atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Mo and one I atom. The O–I bond length is 2.09 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Mo atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Mo and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the sixth O site, O is bonded in a trigonal planar geometry to two equivalent Mo and one I atom. The O–I bond length is 2.06 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a water-like geometry to one Mo and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Mo atom. In the eleventh O site, O is bonded in a distorted linear geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Ba atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. I is bonded in a distorted rectangular see-saw-like geometry to four O atoms.
DOI: 10.17188/1744212
title: Materials Data on CaAl2(SiO4)3 by Materials Project

description: CaAl2(SiO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom.
DOI: 10.17188/1744213
title: Materials Data on K2CuBiI6 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: 10.17188/1744214
title: Materials Data on Fe3O by Materials Project

description: Fe3O crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 2-coordinate geometry to four equivalent O atoms. There are two shorter (2.55 Å) and two longer (2.75 Å) Fe–O bond lengths. O is bonded to twelve equivalent Fe atoms to form a mixture of corner and face-sharing OFe12 cuboctahedra.