cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743213
title: Materials Data on Yb5(Si5Ir2)2 by Materials Project

description: Yb5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Yb–Si bond distances ranging from 3.18–3.31 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to eight Si+2.40- atoms to form distorted YbSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent YbSi12 cuboctahedra, faces with two equivalent YbSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Yb–Si bond distances ranging from 2.87–3.08 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to twelve Si+2.40- atoms to form YbSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent YbSi8 hexagonal bipyramids, faces with two equivalent YbSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.88 Å) and four longer (3.23 Å) Yb–Si bond lengths. Ir3+ is bonded to five Si+2.40- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent YbSi12 cuboctahedra, corners with two equivalent YbSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one YbSi12 cuboctahedra, and faces with two equivalent YbSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.49 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Yb+2.40+, two equivalent Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.38 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Yb+2.40+, two equivalent Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Yb+2.40+, two equivalent Ir3+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.70 Å.
DOI: 10.17188/1743215
title: Materials Data on Pr2Mn3CoGe4 by Materials Project

description: Pr2Mn3CoGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to six Mn, two equivalent Co, and eight Ge atoms. There are two shorter (3.38 Å) and four longer (3.41 Å) Pr–Mn bond lengths. Both Pr–Co bond lengths are 3.38 Å. There are four shorter (3.18 Å) and four longer (3.19 Å) Pr–Ge bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Pr and four equivalent Ge atoms to form MnPr4Ge4 tetrahedra that share corners with eight equivalent CoPr4Mn4Ge4 cuboctahedra, corners with four equivalent MnPr4Co4Ge4 tetrahedra, edges with six MnPr4Ge4 tetrahedra, and faces with four equivalent MnPr4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.45 Å. In the second Mn site, Mn is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ge atoms to form distorted MnPr4Co4Ge4 tetrahedra that share corners with sixteen MnPr4Ge4 tetrahedra, edges with two equivalent MnPr4Ge4 tetrahedra, faces with four equivalent CoPr4Mn4Ge4 cuboctahedra, and faces with four equivalent MnPr4Co4Ge4 tetrahedra. All Mn–Co bond lengths are 2.87 Å. All Mn–Ge bond lengths are 2.43 Å. In the third Mn site, Mn is bonded to four equivalent Pr and four equivalent Ge atoms to form MnPr4Ge4 tetrahedra that share corners with four equivalent CoPr4Mn4Ge4 cuboctahedra, corners with eight equivalent MnPr4Co4Ge4 tetrahedra, edges with two equivalent CoPr4Mn4Ge4 cuboctahedra, edges with four equivalent MnPr4Ge4 tetrahedra, and faces with four equivalent MnPr4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.45 Å. Co is bonded to four equivalent Pr, four equivalent Mn, and four equivalent Ge atoms to form distorted CoPr4Mn4Ge4 cuboctahedra that share corners with four equivalent CoPr4Mn4Ge4 cuboctahedra, corners with twelve MnPr4Ge4 tetrahedra, edges with two equivalent MnPr4Ge4 tetrahedra, faces with four equivalent CoPr4Mn4Ge4 cuboctahedra, and faces with four equivalent MnPr4Co4Ge4 tetrahedra. All Co–Ge bond lengths are 2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Mn, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr, four Mn, and one Ge atom.
DOI: 10.17188/1743216
title: Materials Data on S2N3O8 by Materials Project

description: N2(NO)4(SO3)4 crystallizes in the monoclinic P2 space group. The structure is zero-dimensional and consists of four ammonia molecules, eight nitroxyl molecules, and eight sulfur trioxide molecules.
DOI: 10.17188/1743217
title: Materials Data on Li2FeSiO4 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: 10.17188/1743218
title: Materials Data on Na5LiMn2P2(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: 10.17188/1743219
title: Materials Data on Li5Mn2Fe3O10 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: 10.17188/1743220
title: Materials Data on Ni6W6C by Materials Project

description: Ni6W6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 1-coordinate geometry to six Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.60–2.73 Å. The W–C bond length is 2.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent W and six Ni atoms. There are three shorter (2.37 Å) and three longer (2.58 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent W and six equivalent Ni atoms to form NiNi6W6 cuboctahedra that share corners with six equivalent CW6 octahedra and faces with six equivalent NiNi6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with twelve equivalent NiNi6W6 cuboctahedra.
DOI: 10.17188/1743221
title: Materials Data on LiMnP2O7 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: 10.17188/1743223
title: Materials Data on CsTc3(Se2Br)2 by Materials Project

description: CsTc3(Se2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to five Se2- and five Br1- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.32 Å. There are a spread of Cs–Br bond distances ranging from 3.75–4.02 Å. There are three inequivalent Tc3+ sites. In the first Tc3+ site, Tc3+ is bonded to four Se2- and one Br1- atom to form TcSe4Br square pyramids that share a cornercorner with one TcSe5 square pyramid and edges with four TcSe4Br square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.54 Å. The Tc–Br bond length is 2.62 Å. In the second Tc3+ site, Tc3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing TcSe4Br square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.53 Å. The Tc–Br bond length is 2.60 Å. In the third Tc3+ site, Tc3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tc3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Tc3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tc3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Tc3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tc3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Tc3+ atom.
DOI: 10.17188/1743224
title: Materials Data on Pr2MgPtO6 by Materials Project

description: MgPr2PtO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.80 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Pr3+, and one Pt4+ atom to form distorted corner-sharing OPr2MgPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Pr3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Pr3+, and one Pt4+ atom.
DOI: 10.17188/1743225
title: Materials Data on ReTc(SnO3)2 by Materials Project

description: Sn2TcReO6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. Tc3- is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 2.03 Å. Sn4+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent SnO12 cuboctahedra, faces with six equivalent SnO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent TcO6 octahedra. All Sn–O bond lengths are 2.83 Å. O2- is bonded in a linear geometry to one Re7+, one Tc3-, and four equivalent Sn4+ atoms.
DOI: 10.17188/1743226
title: Materials Data on BaTlVO4 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: 10.17188/1743227
title: Materials Data on K3NdBr6 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: 10.17188/1743228
title: Materials Data on LaCu by Materials Project

description: LaCu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of La–Cu bond distances ranging from 2.94–3.18 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent La and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.75 Å.
DOI: 10.17188/1743229
title: Materials Data on PrSO by Materials Project

description: PrSO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr4+ is bonded in a 4-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are a spread of Pr–S bond distances ranging from 3.09–3.34 Å. There are a spread of Pr–O bond distances ranging from 2.36–2.39 Å. S2- is bonded in a 4-coordinate geometry to five equivalent Pr4+, one S2-, and four equivalent O2- atoms. The S–S bond length is 2.10 Å. There are a spread of S–O bond distances ranging from 3.31–3.38 Å. O2- is bonded to four equivalent Pr4+ and four equivalent S2- atoms to form a mixture of edge and face-sharing OPr4S4 tetrahedra.
DOI: 10.17188/1743230
title: Materials Data on Ba4Li(BN2)3 by Materials Project

description: LiBa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Li–N bond lengths are 2.61 Å. Ba2+ is bonded to six equivalent N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Ba–N bond lengths are 2.88 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. N3- is bonded in a distorted single-bond geometry to one Li1+, four equivalent Ba2+, and one B3+ atom.
DOI: 10.17188/1743231
title: Materials Data on CaVSi4O15 by Materials Project

description: CaVSi4O15 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.92 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a water-like geometry to two equivalent O 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 V, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one V, and one Si atom.
DOI: 10.17188/1743232
title: Materials Data on Ti5MnS10 by Materials Project

description: Ti2MnS4(TiS2)3 is trigonal omega-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti2MnS4 sheet oriented in the (0, 0, 1) direction and three TiS2 sheets oriented in the (0, 0, 1) direction. In the Ti2MnS4 sheet, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.41 Å) and three longer (2.52 Å) Ti–S bond lengths. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent MnS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti+3.60+ and three equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing STi3Mn3 pentagonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.60+ atoms. In each TiS2 sheet, Ti+3.60+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.60+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.60+ atoms.
DOI: 10.17188/1743233
title: Materials Data on V3CoO8 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: 10.17188/1743234
title: Materials Data on Ba3SrLu2(BiO6)2 by Materials Project

description: Ba3SrLu2(BiO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. There are four shorter (3.03 Å) and eight longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.03 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.03 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. There are eight shorter (3.02 Å) and four longer (3.03 Å) Sr–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Lu–O bond distances ranging from 2.16–2.18 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.11 Å) and five longer (2.12 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom.
DOI: 10.17188/1743235
title: Materials Data on TlVO3 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: 10.17188/1743236
title: Materials Data on SmCrSb3 by Materials Project

description: SmCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Sm–Sb bond distances ranging from 3.25–3.36 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of face, edge, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cr–Sb bond distances ranging from 2.70–2.74 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb3- atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.22 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Sm3+, two equivalent Cr6+, and one Sb3- atom.
DOI: 10.17188/1743237
title: Materials Data on Nb2NiO6 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