cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714200
title: Materials Data on TlCr5Te8 by Materials Project

description: TlCr5Te8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.69–2.80 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.81 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.71–2.86 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.71–2.86 Å. In the fifth Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.74 Å) Cr–Te bond lengths. Tl1+ is bonded in a 12-coordinate geometry to ten Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.62–4.33 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cr3+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom.
DOI: 10.17188/1714201
title: Materials Data on EuSnRh2 by Materials Project

description: EuRh2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sn atoms. All Eu–Rh bond lengths are 2.90 Å. All Eu–Sn bond lengths are 3.35 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.90 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Eu and eight equivalent Rh atoms.
DOI: 10.17188/1714202
title: Materials Data on Pr(Co2B)6 by Materials Project

description: PrCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Pr–B bond lengths are 3.06 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. All Co–B bond lengths are 2.10 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 trigonal pyramids. All Co–B bond lengths are 2.04 Å. B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1714203
title: Materials Data on LiCrSiO4 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: 10.17188/1714204
title: Materials Data on Na2FeHgF6 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: 10.17188/1714205
title: Materials Data on MnNb3O6 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: 10.17188/1714206
title: Materials Data on Ce4Ni3Pt by Materials Project

description: Ce4PtNi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to one Pt and six Ni atoms. The Ce–Pt bond length is 3.06 Å. There are two shorter (2.87 Å) and four longer (2.88 Å) Ce–Ni bond lengths. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Pt and five Ni atoms. Both Ce–Pt bond lengths are 3.09 Å. There are four shorter (2.89 Å) and one longer (2.94 Å) Ce–Ni bond lengths. In the third Ce site, Ce is bonded in a 7-coordinate geometry to four equivalent Pt and three Ni atoms. All Ce–Pt bond lengths are 2.89 Å. There are one shorter (3.01 Å) and two longer (3.07 Å) Ce–Ni bond lengths. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.88–2.96 Å. Pt is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. Both Pt–Ni bond lengths are 2.87 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to seven Ce and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 9-coordinate geometry to seven Ce and two equivalent Pt atoms.
DOI: 10.17188/1714208
title: Materials Data on TbH8C21(O2F3)5 by Materials Project

description: TbC3H8O10(C)3(CF)15 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty fluoromethane molecules, six methane molecules, and one TbC3H8O10 cluster. In the TbC3H8O10 cluster, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.48 Å. There are three inequivalent C+1.14+ sites. In the first C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one C+1.14+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C+1.14+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one C+1.14+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+ and one C+1.14+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one C+1.14+ and one H1+ atom.
DOI: 10.17188/1714209
title: Materials Data on AgPPd5 by Materials Project

description: Pd5AgP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Ag atoms to form distorted PdAg4Pd8 cuboctahedra that share corners with four equivalent PdAg4Pd8 cuboctahedra, faces with four equivalent PdAg4Pd8 cuboctahedra, and faces with four equivalent AgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–Ag bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Ag, and two equivalent P atoms. There are one shorter (2.80 Å) and four longer (2.81 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.89 Å. Both Pd–P bond lengths are 2.43 Å. Ag is bonded to twelve Pd atoms to form AgPd12 cuboctahedra that share corners with four equivalent AgPd12 cuboctahedra, faces with four equivalent PdAg4Pd8 cuboctahedra, and faces with four equivalent AgPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1714210
title: Materials Data on TaCr3(AgS4)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: 10.17188/1714211
title: Materials Data on LaZnAg2 by Materials Project

description: LaAg2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaAg2Zn ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Ag atoms. Both La–Ag bond lengths are 3.12 Å. Ag is bonded in a linear geometry to one La and one Zn atom. The Ag–Zn bond length is 2.76 Å. Zn is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1714212
title: Materials Data on Mn6O7F5 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: 10.17188/1714214
title: Materials Data on Zr2Ga3Cu by Materials Project

description: Zr2CuGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are one shorter (3.05 Å) and two longer (3.07 Å) Zr–Cu bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are two shorter (2.91 Å) and one longer (2.98 Å) Zr–Cu bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.90–3.27 Å. Cu is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.40–2.64 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Cu, and three Ga atoms. There are two shorter (2.52 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Cu, and three Ga atoms.
DOI: 10.17188/1714215
title: Materials Data on NbCr3(CuS4)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: 10.17188/1714216
title: Materials Data on NaU(TeO4)2 by Materials Project

description: NaU(TeO4)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one NaU(TeO4)2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent UO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Na–O bond distances ranging from 2.33–2.90 Å. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent NaO8 hexagonal bipyramids and edges with two equivalent NaO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.29 Å. Te5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one U5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U5+, and one Te5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one U5+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Te5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Te5+ atoms.
DOI: 10.17188/1714217
title: Materials Data on BaLuFe4O7 by Materials Project

description: BaLuFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.21 Å) Ba–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. There are two shorter (2.22 Å) and four longer (2.24 Å) Lu–O bond lengths. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Lu3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1714218
title: Materials Data on Rb3TmF6 by Materials Project

description: Rb3TmF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.78 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.60 Å. Tm3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.14 Å) and two longer (2.17 Å) Tm–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Tm3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Tm3+ atom.
DOI: 10.17188/1714219
title: Materials Data on ZnGa4S7 by Materials Project

description: ZnGa4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.38 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.37 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1714220
title: Materials Data on Na2TbO3 by Materials Project

description: Na2TbO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with five equivalent TbO6 octahedra, and edges with seven equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Na–O bond distances ranging from 2.36–2.56 Å. Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.30 Å) and two longer (2.34 Å) Tb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°.
DOI: 10.17188/1714221
title: Materials Data on Li3V2(O2F)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: 10.17188/1714222
title: Materials Data on Sb3Au by Materials Project

description: AuSb3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au3+ is bonded in a linear geometry to two equivalent Sb1- atoms. Both Au–Sb bond lengths are 2.73 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a distorted single-bond geometry to one Au3+ and one Sb1- atom. The Sb–Sb bond length is 3.18 Å. In the second Sb1- site, Sb1- is bonded to six Sb1- atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.06 Å.
DOI: 10.17188/1714223
title: Materials Data on Se(Br3N)2 by Materials Project

description: N2SeBr6 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 SeBr6 clusters. In each SeBr6 cluster, Se2- is bonded in an octahedral geometry to six equivalent Br atoms. All Se–Br bond lengths are 2.58 Å. Br is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1714224
title: Materials Data on ErC8N4Cl7 by Materials Project

description: ErC8N4Cl7 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two ErC8N4Cl7 ribbons oriented in the (0, 1, 0) direction. Er3+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.46–3.15 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.24 Å. The C–Cl bond length is 2.56 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.27 Å. The C–Cl bond length is 2.00 Å. In the third C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.76 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two C2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent C2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Er3+ and one C2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one C2+ atom.