cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746128
title: Materials Data on Hf9Re4O3 by Materials Project

description: Hf9Re4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Re and two equivalent O atoms. Both Hf–Re bond lengths are 2.83 Å. Both Hf–O bond lengths are 2.25 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four Re and two equivalent O atoms. There are a spread of Hf–Re bond distances ranging from 2.99–3.02 Å. Both Hf–O bond lengths are 2.29 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent ReHf8Re4 cuboctahedra, corners with four equivalent OHf6 octahedra, faces with eight ReHf6Re6 cuboctahedra, and faces with four equivalent OHf6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.68 Å) and two longer (2.80 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form ReHf6Re6 cuboctahedra that share edges with six equivalent OHf6 octahedra and faces with eight ReHf6Re6 cuboctahedra. O is bonded to six Hf atoms to form OHf6 octahedra that share corners with four equivalent ReHf8Re4 cuboctahedra, corners with six equivalent OHf6 octahedra, edges with two equivalent ReHf6Re6 cuboctahedra, and faces with four equivalent ReHf8Re4 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–46°.
DOI: 10.17188/1746129
title: Materials Data on Rb2LiS2 by Materials Project

description: Rb2LiS2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2LiS2 cluster. Rb1+ is bonded in a single-bond geometry to one S+1.50- atom. The Rb–S bond length is 2.91 Å. Li1+ is bonded in a linear geometry to two equivalent S+1.50- atoms. Both Li–S bond lengths are 2.30 Å. S+1.50- is bonded in a linear geometry to one Rb1+ and one Li1+ atom.
DOI: 10.17188/1746130
title: Materials Data on Y3Mg2Si3O13 by Materials Project

description: Mg2Y3Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.18 Å) and three longer (2.42 Å) Mg–O bond lengths. Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.88 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Mg, one Y, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Y atoms. In the third O site, O is bonded to two equivalent Mg, one Y, and one Si atom to form distorted edge-sharing OYMg2Si tetrahedra. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one Si atom.
DOI: 10.17188/1746131
title: Materials Data on Be3Co by Materials Project

description: Be3Co is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four equivalent Co atoms to form BeBe8Co4 cuboctahedra that share corners with twelve equivalent BeBe8Co4 cuboctahedra, edges with eight equivalent BeBe8Co4 cuboctahedra, edges with eight equivalent CoBe12 cuboctahedra, faces with four equivalent CoBe12 cuboctahedra, and faces with ten equivalent BeBe8Co4 cuboctahedra. There are four shorter (2.18 Å) and four longer (2.33 Å) Be–Be bond lengths. All Be–Co bond lengths are 2.33 Å. In the second Be site, Be is bonded in a distorted square co-planar geometry to eight equivalent Be and four equivalent Co atoms. All Be–Co bond lengths are 2.18 Å. Co is bonded to twelve Be atoms to form CoBe12 cuboctahedra that share corners with four equivalent CoBe12 cuboctahedra, edges with eight equivalent CoBe12 cuboctahedra, edges with sixteen equivalent BeBe8Co4 cuboctahedra, faces with four equivalent CoBe12 cuboctahedra, and faces with eight equivalent BeBe8Co4 cuboctahedra.
DOI: 10.17188/1746133
title: Materials Data on ThTaN3 by Materials Project

description: ThTaN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Th–N bond distances ranging from 2.39–2.82 Å. Ta5+ is bonded to six N3- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are four shorter (2.09 Å) and two longer (2.11 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Th4+ and two equivalent Ta5+ atoms to form distorted corner-sharing NTh2Ta2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1746134
title: Materials Data on Mn6OF11 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: 10.17188/1746135
title: Materials Data on SmBC by Materials Project

description: SmBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Sm–B bond distances ranging from 2.87–2.99 Å. There are a spread of Sm–C bond distances ranging from 2.51–2.83 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Sm–B bond distances ranging from 2.61–2.98 Å. There are a spread of Sm–C bond distances ranging from 2.56–3.07 Å. In the third Sm site, Sm is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Sm–B bond distances ranging from 2.73–2.83 Å. There are a spread of Sm–C bond distances ranging from 2.65–2.71 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Sm–B bond distances ranging from 2.69–2.93 Å. There are a spread of Sm–C bond distances ranging from 2.56–3.00 Å. In the fifth Sm site, Sm is bonded in a 9-coordinate geometry to four B and five C atoms. There are a spread of Sm–B bond distances ranging from 2.73–2.93 Å. There are a spread of Sm–C bond distances ranging from 2.54–2.95 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Sm and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Sm and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the third B site, B is bonded in a distorted single-bond geometry to six Sm and one C atom. The B–C bond length is 1.51 Å. In the fourth B site, B is bonded in a bent 150 degrees geometry to five Sm and two C atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) B–C bond length. In the fifth B site, B is bonded in a bent 150 degrees geometry to five Sm and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted octahedral geometry to five Sm and one B atom. In the second C site, C is bonded in a 1-coordinate geometry to five Sm and one B atom. In the third C site, C is bonded in a distorted bent 150 degrees geometry to five Sm and two B atoms. In the fourth C site, C is bonded in a distorted bent 150 degrees geometry to five Sm and two B atoms. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five Sm and two B atoms.
DOI: 10.17188/1746136
title: Materials Data on Ba2PrCoCu2O7 by Materials Project

description: Ba2PrCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.97 Å. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.97 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1746137
title: Materials Data on YbCuSn by Materials Project

description: YbCuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.08–3.48 Å. There are a spread of Yb–Sn bond distances ranging from 3.16–3.27 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Cu atoms.
DOI: 10.17188/1746138
title: Materials Data on Li2TiNiO4 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: 10.17188/1746139
title: Materials Data on Ba(AgO)2 by Materials Project

description: Ba(AgO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.62 Å) and four longer (3.00 Å) Ba–O bond lengths. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. O2- is bonded to three equivalent Ba2+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OBa3Ag2 trigonal bipyramids.
DOI: 10.17188/1746141
title: Materials Data on CdSb3 by Materials Project

description: CdSb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd2+ is bonded to twelve equivalent Sb+0.67- atoms to form a mixture of face and corner-sharing CdSb12 cuboctahedra. There are six shorter (3.30 Å) and six longer (3.41 Å) Cd–Sb bond lengths. Sb+0.67- is bonded in a 12-coordinate geometry to four equivalent Cd2+ and eight equivalent Sb+0.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.20–3.47 Å.
DOI: 10.17188/1746142
title: Materials Data on H6N4O9 by Materials Project

description: NH4NO3(HNO3)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of four nitric acid molecules and two NH4NO3 ribbons oriented in the (1, 0, 0) direction. In each NH4NO3 ribbon, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3+ and one O2- atom. The H–O bond length is 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one H1+ atom.
DOI: 10.17188/1746143
title: Materials Data on VF5 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: 10.17188/1746144
title: Materials Data on LiCoSiO4 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: 10.17188/1746145
title: Materials Data on Ca2V2PbO8 by Materials Project

description: Ca2V2PbO8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.53 Å) Ca–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.75 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one V5+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one V5+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one V5+ atom.
DOI: 10.17188/1746146
title: Materials Data on Cd(C4N3)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: 10.17188/1746147
title: Materials Data on Li4Mn2Nb3Co3O16 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: 10.17188/1746148
title: Materials Data on LaMnAlNi3 by Materials Project

description: LaMnNi3Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to three equivalent Mn, twelve equivalent Ni, and three equivalent Al atoms. All La–Mn bond lengths are 3.02 Å. All La–Ni bond lengths are 3.27 Å. All La–Al bond lengths are 3.02 Å. Mn is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ni atoms. All Mn–Ni bond lengths are 2.48 Å. Ni is bonded to four equivalent La, two equivalent Mn, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing NiLa4Mn2Al2 cuboctahedra. Both Ni–Al bond lengths are 2.48 Å. Al is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ni atoms.
DOI: 10.17188/1746149
title: Materials Data on Li3Co(NiO2)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: 10.17188/1746150
title: Materials Data on Li2UN2 by Materials Project

description: Li2UN2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six UN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three UN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–61°. There are a spread of Li–N bond distances ranging from 2.11–2.29 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All U–N bond lengths are 2.37 Å. In the second U4+ site, U4+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six UN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) U–N bond lengths. N3- is bonded to four equivalent Li1+ and three U4+ atoms to form a mixture of distorted edge and corner-sharing NLi4U3 pentagonal bipyramids.
DOI: 10.17188/1746151
title: Materials Data on LiTiMn3O8 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: 10.17188/1746152
title: Materials Data on K4Re2HCl10O by Materials Project

description: (K4Re2OCl10)2H2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one K4Re2OCl10 framework. In the K4Re2OCl10 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent ReCl5O octahedra. There are eight shorter (3.58 Å) and four longer (3.63 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.26 Å. Re+3.50+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. All Re–Cl bond lengths are 2.41 Å. O2- is bonded in a linear geometry to two equivalent Re+3.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Re+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Re+3.50+ atom.
DOI: 10.17188/1746153
title: Materials Data on Li17(MnAs2)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: 10.17188/1746154
title: Materials Data on NiBiO3 by Materials Project

description: BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ni–O bond distances ranging from 2.05–2.27 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are four shorter (2.09 Å) and two longer (2.15 Å) Ni–O bond lengths. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to two Ni3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONi2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three Bi3+ atoms.