cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747222
title: Materials Data on CuBr4(NO)2 by Materials Project

description: CuN2O2(Br)4 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four ammonia molecules, two cuprum molecules, eight hydrobromic acid molecules, and two hydrogen peroxide molecules.
DOI: 10.17188/1747223
title: Materials Data on VFeP2(O4F)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: 10.17188/1747224
title: Materials Data on Pr2ZnBi4 by Materials Project

description: Pr2ZnBi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to two equivalent Zn and eight Bi atoms. Both Pr–Zn bond lengths are 3.34 Å. There are four shorter (3.36 Å) and four longer (3.50 Å) Pr–Bi bond lengths. Zn is bonded in a distorted body-centered cubic geometry to four equivalent Pr and four equivalent Bi atoms. All Zn–Bi bond lengths are 2.82 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.26 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four equivalent Pr and two equivalent Zn atoms.
DOI: 10.17188/1747225
title: Materials Data on Mn2Tl2(SO4)3 by Materials Project

description: Mn2Tl2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.19 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) Mn–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.30 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.01–3.55 Å. S+2.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–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 Mn7+, one Tl1+, and one S+2.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+, three Tl1+, and one S+2.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+, two Tl1+, and one S+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+, two Tl1+, and one S+2.67+ atom.
DOI: 10.17188/1747227
title: Materials Data on Rb2TaAgI6 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: 10.17188/1747228
title: Materials Data on Cr4Fe2O19 by Materials Project

description: Cr4Fe2O19 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Cr4Fe2O19 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Cr and one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cr atoms. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1747229
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: 10.17188/1747230
title: Materials Data on LiNiP2O7 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: 10.17188/1747231
title: Materials Data on Th3Sn13Os4 by Materials Project

description: Th3Os4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Os and twelve equivalent Sn atoms. All Th–Os bond lengths are 3.47 Å. All Th–Sn bond lengths are 3.46 Å. Os is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Sn atoms. All Os–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Th, two equivalent Os, and one Sn atom. The Sn–Sn bond length is 3.35 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1747232
title: Materials Data on CeO2 by Materials Project

description: CeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten equivalent O2- atoms. There are two shorter (2.24 Å) and eight longer (2.61 Å) Ce–O bond lengths. O2- is bonded in a 1-coordinate geometry to five equivalent Ce4+ atoms.
DOI: 10.17188/1747233
title: Materials Data on Li8MgCo13O28 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: 10.17188/1747234
title: Materials Data on CuBi3PbS6 by Materials Project

description: CuPbBi3S6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.41 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.38 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.47 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.73–3.34 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and four Bi3+ atoms to form edge-sharing SBi4Pb square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1747235
title: Materials Data on ZnSeO10 by Materials Project

description: ZnSeO10 crystallizes in the tetragonal P4_12_12 space group. The structure is one-dimensional and consists of two ZnSeO10 ribbons oriented in the (0, 0, 1) direction. Zn is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (1.86 Å) and two longer (2.37 Å) Zn–O bond lengths. Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.62 Å) and two longer (1.90 Å) Se–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the third O site, O is bonded in a distorted water-like geometry to one Zn and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Se and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1747236
title: Materials Data on Mn3(GaN2)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: 10.17188/1747237
title: Materials Data on LaEr4Ge3 by Materials Project

description: Er4LaGe3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Er–Ge bond lengths are 3.04 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.91–3.62 Å. La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All La–Ge bond lengths are 3.15 Å. Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent La atoms.
DOI: 10.17188/1747239
title: Materials Data on NiH15IO12 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: 10.17188/1747240
title: Materials Data on Na2FeO4 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: 10.17188/1747241
title: Materials Data on BaErAl3SiN4O3 by Materials Project

description: BaErAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- and six equivalent O2- atoms to form BaN6O6 cuboctahedra that share corners with twelve equivalent BaN6O6 cuboctahedra, edges with three equivalent SiN4 tetrahedra, edges with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent ErN3O3 octahedra. All Ba–N bond lengths are 3.07 Å. There are three shorter (3.08 Å) and three longer (3.12 Å) Ba–O bond lengths. Er3+ is bonded to three equivalent N3- and three equivalent O2- atoms to form ErN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra, corners with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent BaN6O6 cuboctahedra. All Er–N bond lengths are 2.26 Å. All Er–O bond lengths are 2.39 Å. Al3+ is bonded to two N3- and two equivalent O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent ErN3O3 octahedra, corners with two equivalent SiN4 tetrahedra, corners with four equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is one shorter (1.84 Å) and one longer (1.94 Å) Al–N bond length. Both Al–O bond lengths are 1.81 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent ErN3O3 octahedra, corners with six equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.74 Å) and one longer (1.84 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Er3+, one Al3+, and one Si4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Er3+, and two equivalent Al3+ atoms.
DOI: 10.17188/1747242
title: Materials Data on Li3V3P8O29 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: 10.17188/1747243
title: Materials Data on Na3Ru by Materials Project

description: Na3Ru is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Ru atoms to form a mixture of distorted edge and corner-sharing NaRu4 cuboctahedra. All Na–Ru bond lengths are 3.20 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four equivalent Ru atoms. All Na–Ru bond lengths are 3.17 Å. Ru is bonded to twelve Na atoms to form a mixture of edge, corner, and face-sharing RuNa12 cuboctahedra.
DOI: 10.17188/1747244
title: Materials Data on V2Zn3(SiO4)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: 10.17188/1747245
title: Materials Data on Rb2SmCuCl6 by Materials Project

description: Rb2SmCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent SmCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.72 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.70 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Sm3+, and one Cu1+ atom.
DOI: 10.17188/1747246
title: Materials Data on BaBr2O11 by Materials Project

description: BaO11Br2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BrO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.63 Å. In the second 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 1.66 Å. In the third 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 1.66 Å. In the fourth 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 1.66 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) O–O bond length. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. The O–O bond length is 1.47 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Br is bonded to four O atoms to form BrO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.
DOI: 10.17188/1747248
title: Materials Data on Ir(Br3N)2 by Materials Project

description: IrBr6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four IrBr6 clusters. In each IrBr6 cluster, Ir4+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Ir–Br bond lengths are 2.46 Å. Br1- is bonded in a single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1747250
title: Materials Data on LiLuSn by Materials Project

description: LiLuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Lu and four Sn atoms. There are a spread of Li–Lu bond distances ranging from 3.06–3.35 Å. There are a spread of Li–Sn bond distances ranging from 2.70–3.16 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Lu and four Sn atoms. There are three shorter (3.12 Å) and three longer (3.43 Å) Li–Lu bond lengths. There are three shorter (2.73 Å) and one longer (2.81 Å) Li–Sn bond lengths. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.13–3.33 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.14 Å) and three longer (3.30 Å) Lu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Lu atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Lu atoms.
DOI: 10.17188/1747251
title: Materials Data on Ba2CdSn by Materials Project

description: Ba2CdSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2CdSn ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Cd and one Sn atom. The Ba–Cd bond length is 3.68 Å. The Ba–Sn bond length is 3.17 Å. Cd is bonded in a linear geometry to two equivalent Ba atoms. Sn is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1747252
title: Materials Data on TaMnSi by Materials Project

description: TaMnSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to six Mn and five Si atoms. There are a spread of Ta–Mn bond distances ranging from 2.72–2.81 Å. There are a spread of Ta–Si bond distances ranging from 2.60–2.78 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five Si atoms. There are three shorter (2.60 Å) and two longer (2.61 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.63 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ta and four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.45 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ta and four Si atoms. There are two shorter (2.40 Å) and two longer (2.47 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Mn atoms.
DOI: 10.17188/1747253
title: Materials Data on NdHg3 by Materials Project

description: NdHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Hg atoms to form a mixture of corner and face-sharing NdHg12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.39 Å) Nd–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Nd atoms.
DOI: 10.17188/1747254
title: Materials Data on NbOF3 by Materials Project

description: NbOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two NbOF3 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–O bond lengths are 1.94 Å. There is two shorter (1.92 Å) and two longer (2.06 Å) Nb–F bond length. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1747255
title: Materials Data on Li4NiOF4 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