cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725503
title: Materials Data on ZnIn2Cu2S5 by Materials Project

description: Cu2ZnIn2S5 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with five InS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three CuS4 tetrahedra, and corners with eight InS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Cu–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with five CuS4 tetrahedra, and corners with five InS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with five CuS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three InS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.49–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one In3+ atom to form corner-sharing SZnInCu2 tetrahedra. In the second S2- site, S2- is bonded to one Cu1+, two equivalent Zn2+, and one In3+ atom to form corner-sharing SZn2InCu tetrahedra. In the third S2- site, S2- is bonded to one Cu1+, one Zn2+, and two equivalent In3+ atoms to form corner-sharing SZnIn2Cu tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra. In the fifth S2- site, S2- is bonded to two Cu1+ and two equivalent In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra.
DOI: 10.17188/1725504
title: Materials Data on NaCa3 by Materials Project

description: NaCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Na–Ca bond lengths are 3.76 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.76 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1725506
title: Materials Data on Li5Mn5(CoO6)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: 10.17188/1725507
title: Materials Data on V2Se2O9 by Materials Project

description: V2Se2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one V2Se2O9 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.45 Å. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1725508
title: Materials Data on Tm2Au by Materials Project

description: Tm2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Au atoms to form a mixture of edge and corner-sharing TmAu4 tetrahedra. There are a spread of Tm–Au bond distances ranging from 2.87–3.00 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to five equivalent Au atoms. There are a spread of Tm–Au bond distances ranging from 2.94–3.53 Å. Au is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1725509
title: Materials Data on HgPO4 by Materials Project

description: HgPO4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgPO4 clusters. Hg is bonded in a 1-coordinate geometry to two equivalent O atoms. There are one shorter (2.24 Å) and one longer (2.63 Å) Hg–O bond lengths. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Hg and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1725510
title: Materials Data on Be15(Nb3Ni4)2 by Materials Project

description: Be15(Nb3Ni4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Nb, and three equivalent Ni atoms. There are three shorter (2.19 Å) and three longer (2.32 Å) Be–Be bond lengths. All Be–Nb bond lengths are 2.65 Å. All Be–Ni bond lengths are 2.32 Å. In the second Be site, Be is bonded to four equivalent Be, four equivalent Nb, and four equivalent Ni atoms to form a mixture of distorted corner and face-sharing BeBe4Nb4Ni4 cuboctahedra. All Be–Nb bond lengths are 2.73 Å. All Be–Ni bond lengths are 2.34 Å. In the third Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Be–Ni bond lengths are 2.28 Å. Nb is bonded in a 8-coordinate geometry to eight Be, four equivalent Nb, and four equivalent Ni atoms. All Nb–Nb bond lengths are 3.09 Å. All Nb–Ni bond lengths are 2.63 Å. Ni is bonded in a 10-coordinate geometry to seven Be and three equivalent Nb atoms.
DOI: 10.17188/1725511
title: Materials Data on Nb2TcW by Materials Project

description: Nb2WTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2WTc ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one W and one Tc atom. The Nb–W bond length is 2.34 Å. The Nb–Tc bond length is 2.25 Å. W is bonded in a linear geometry to two equivalent Nb atoms. Tc is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1725512
title: Materials Data on Zr3S2 by Materials Project

description: Zr3S2 is Ilmenite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Zr–S bond lengths. S is bonded to six equivalent Zr atoms to form a mixture of distorted face, edge, and corner-sharing SZr6 pentagonal pyramids.
DOI: 10.17188/1725513
title: Materials Data on TiNbB2 by Materials Project

description: TiNbB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ti–B bond distances ranging from 2.39–2.60 Å. Nb2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Nb–B bond distances ranging from 2.40–2.57 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ti4+, three equivalent Nb2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.84 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Ti4+, four equivalent Nb2+, and two equivalent B3- atoms.
DOI: 10.17188/1725514
title: Materials Data on K2RbMoI6 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: 10.17188/1725515
title: Materials Data on Li4Mn3OF8 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: 10.17188/1725516
title: Materials Data on SmNiGe by Materials Project

description: SmNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Sm–Ni bond distances ranging from 2.93–3.35 Å. There are a spread of Sm–Ge bond distances ranging from 3.02–3.13 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.50–2.65 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Ni atoms.
DOI: 10.17188/1725517
title: Materials Data on Mn8PbO16 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: 10.17188/1725518
title: Materials Data on ThZn11 by Materials Project

description: ThZn11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to eighteen Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.24–3.37 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to one Th and eleven Zn atoms to form a mixture of face, edge, and corner-sharing ZnThZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Th and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.95 Å. In the third Zn site, Zn is bonded in a 8-coordinate geometry to eight Zn atoms. All Zn–Zn bond lengths are 2.74 Å. In the fourth Zn site, Zn is bonded to four equivalent Th and eight Zn atoms to form ZnTh4Zn8 cuboctahedra that share corners with four equivalent ZnTh4Zn8 cuboctahedra, edges with two equivalent ZnTh4Zn8 cuboctahedra, and faces with ten ZnThZn11 cuboctahedra. All Zn–Zn bond lengths are 2.57 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Th and eight Zn atoms. There are one shorter (2.45 Å) and one longer (2.67 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a hexagonal planar geometry to six Zn atoms.
DOI: 10.17188/1725519
title: Materials Data on KEu(GeO3)2 by Materials Project

description: KEuGe2O6 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.31 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.76 Å. In the second Eu3+ site, Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six GeO4 tetrahedra and an edgeedge with one EuO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.30–2.44 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent EuO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent EuO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Eu3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Eu3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Eu3+, and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Eu3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Eu3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Eu3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Ge4+ atoms.
DOI: 10.17188/1725520
title: Materials Data on ZnCoO2 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: 10.17188/1725522
title: Materials Data on LiNiO2 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: 10.17188/1725523
title: Materials Data on Sb4IO6 by Materials Project

description: Sb4O6I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.02–2.22 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.20 Å. Both Sb–I bond lengths are 3.65 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.18 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- and three equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.18 Å. There are one shorter (3.61 Å) and two longer (3.65 Å) Sb–I bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ and one I1- atom. The O–I bond length is 3.62 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and two equivalent I1- atoms. There are one shorter (3.69 Å) and one longer (3.79 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and three equivalent I1- atoms. There are one shorter (3.63 Å) and two longer (4.06 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ and two equivalent I1- atoms. Both O–I bond lengths are 3.90 Å. I1- is bonded in a 4-coordinate geometry to five Sb+3.25+, eight O2-, and three equivalent I1- atoms. There are one shorter (4.10 Å) and two longer (4.17 Å) I–I bond lengths.
DOI: 10.17188/1725524
title: Materials Data on Y2MgPb by Materials Project

description: MgY2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgY2Pb ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Y atoms. Both Mg–Y bond lengths are 3.46 Å. Y is bonded in a distorted linear geometry to one Mg and one Pb atom. The Y–Pb bond length is 2.84 Å. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1725525
title: Materials Data on CoTe2O5 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: 10.17188/1725526
title: Materials Data on Al4ZnS7 by Materials Project

description: ZnAl4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.20–2.31 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.20–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to one Zn2+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1725528
title: Materials Data on SrYCoO4 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: 10.17188/1725529
title: Materials Data on Sr2AgSn by Materials Project

description: Sr2AgSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2AgSn ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Ag and one Sn atom. The Sr–Ag bond length is 3.17 Å. The Sr–Sn bond length is 3.19 Å. Ag is bonded in a linear geometry to two equivalent Sr atoms. Sn is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1725530
title: Materials Data on CaMnBiO5 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