cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672251
title: Materials Data on Mn6O5F7 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: 10.17188/1672252
title: Materials Data on Li5Mn2P2(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: 10.17188/1672253
title: Materials Data on LaP2H2(WO2)3 by Materials Project

description: WLaP2H2(WO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four tungsten molecules and one LaP2H2(WO3)2 framework. In the LaP2H2(WO3)2 framework, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, edges with two equivalent LaO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.66 Å. There are two inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.25 Å) and one longer (2.31 Å) W–O bond lengths. In the second W+2.33+ site, W+2.33+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.24 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids and an edgeedge with one LaO7 pentagonal bipyramid. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P1+ site, P1+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P1+ atom. In the second H site, H is bonded in a single-bond geometry to one P1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two W+2.33+ and one P1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one W+2.33+, and one P1+ atom.
DOI: 10.17188/1672254
title: Materials Data on HoCoB4 by Materials Project

description: HoCoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.57–2.70 Å. Co3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.19–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ho3+, four equivalent Co3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.68–1.73 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Co3+, and three B+1.50- atoms.
DOI: 10.17188/1672255
title: Materials Data on LaZnPd by Materials Project

description: LaPdZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 5-coordinate geometry to five equivalent Pd and six equivalent Zn atoms. There are a spread of La–Pd bond distances ranging from 3.03–3.22 Å. There are a spread of La–Zn bond distances ranging from 3.20–3.51 Å. Pd is bonded in a 9-coordinate geometry to five equivalent La and four equivalent Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.71–2.80 Å. Zn is bonded in a 4-coordinate geometry to six equivalent La and four equivalent Pd atoms.
DOI: 10.17188/1672256
title: Materials Data on WO3 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: 10.17188/1672257
title: Materials Data on CsGe by Materials Project

description: GeCs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to seven equivalent Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.80–4.26 Å. Ge is bonded in a 9-coordinate geometry to seven equivalent Cs and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å.
DOI: 10.17188/1672258
title: Materials Data on MgFe2P2(HO)18 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: 10.17188/1672260
title: Materials Data on V2P2PbO10 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: 10.17188/1672262
title: Materials Data on K2ZnH12(SeO7)2 by Materials Project

description: K2ZnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.08 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.18 Å. There are six inequivalent H1+ sites. In the first 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 second 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 third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1672263
title: Materials Data on Li2Ni3(P2O7)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: 10.17188/1672264
title: Materials Data on Ti2CoOs by Materials Project

description: Ti2OsCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Co atoms. All Ti–Os bond lengths are 2.65 Å. All Ti–Co bond lengths are 2.65 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1672265
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.62–3.71 Å. There are two shorter (3.68 Å) and two longer (3.71 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, edges with eighteen CaCa8Mg4 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra. All Ca–Mg bond lengths are 3.68 Å. Mg is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1672266
title: Materials Data on CdSO4 by Materials Project

description: CdSO4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four sulfur trioxide molecules and two CdO ribbons oriented in the (0, 0, 1) direction. In each CdO ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 1.98 Å. In the second Cd2+ site, Cd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.00 Å. O2- is bonded in a bent 150 degrees geometry to two Cd2+ atoms.
DOI: 10.17188/1672267
title: Materials Data on Ca3Ge4 by Materials Project

description: Ca3Ge4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to nine Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to eleven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.04–3.40 Å. In the third Ca site, Ca is bonded in an octahedral geometry to six equivalent Ge atoms. All Ca–Ge bond lengths are 3.15 Å. In the fourth Ca site, Ca is bonded in a distorted trigonal planar geometry to nine Ge atoms. There are three shorter (3.02 Å) and six longer (3.52 Å) Ca–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to seven Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.53 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ca and three Ge atoms.
DOI: 10.17188/1672268
title: Materials Data on LaBi3O8 by Materials Project

description: LaBi3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.66 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Bi+4.33+ atoms. In the second O2- site, O2- is bonded to four Bi+4.33+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and edges with four equivalent OLaBi3 tetrahedra. In the third O2- site, O2- is bonded to one La3+ and three Bi+4.33+ atoms to form OLaBi3 tetrahedra that share corners with four equivalent OLaBi3 tetrahedra and edges with two equivalent OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Bi+4.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to five Bi+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and four equivalent Bi+4.33+ atoms.
DOI: 10.17188/1672269
title: Materials Data on Tb(AlCu)6 by Materials Project

description: Tb(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.20 Å) and eight longer (3.30 Å) Tb–Cu bond lengths. There are a spread of Tb–Al bond distances ranging from 2.97–3.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Tb, four Cu, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CuTb2Al6Cu4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.65 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, six Cu, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tb, six Cu, and three Al atoms. There are one shorter (2.63 Å) and two longer (2.88 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, six Cu, and four Al atoms.
DOI: 10.17188/1672270
title: Materials Data on BaSm2Ti3O10 by Materials Project

description: BaSm2Ti3O10 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.25 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.97 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.82 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sm3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSm2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two equivalent Sm3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1672271
title: Materials Data on CaTlBr3 by Materials Project

description: CaTlBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.92 Å) and four longer (2.93 Å) Ca–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.32–3.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1672272
title: Materials Data on Co4CuNiS8 by Materials Project

description: Co4NiCuS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CoS6 octahedra. There are three shorter (2.23 Å) and three longer (2.27 Å) Co–S bond lengths. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.19 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Co3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SCo3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Co3+ and one Ni2+ atom to form distorted SCo3Ni trigonal pyramids that share corners with twelve SCo3Cu trigonal pyramids and edges with three equivalent SCo3Ni trigonal pyramids.
DOI: 10.17188/1672273
title: Materials Data on Ce(GaNi)2 by Materials Project

description: Ce(NiGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ga atoms. All Ce–Ni bond lengths are 3.25 Å. All Ce–Ga bond lengths are 3.17 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.39 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1672274
title: Materials Data on SmYCo4 by Materials Project

description: SmYCo4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Co atoms. All Sm–Y bond lengths are 3.12 Å. All Sm–Co bond lengths are 2.98 Å. Y is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Co atoms. All Y–Co bond lengths are 2.98 Å. Co is bonded to three equivalent Sm, three equivalent Y, and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoSm3Y3Co6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.55 Å) Co–Co bond lengths.
DOI: 10.17188/1672275
title: Materials Data on Pr4Mg3Co2 by Materials Project

description: Mg3Pr4Co2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to one Mg, eight Pr, and one Co atom. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Pr bond distances ranging from 3.38–3.58 Å. The Mg–Co bond length is 3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Pr and two equivalent Co atoms. There are four shorter (3.27 Å) and four longer (3.49 Å) Mg–Pr bond lengths. Both Mg–Co bond lengths are 3.12 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted L-shaped geometry to six Mg and two equivalent Co atoms. Both Pr–Co bond lengths are 2.78 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to six Mg and four equivalent Co atoms. There are two shorter (2.95 Å) and two longer (3.00 Å) Pr–Co bond lengths. Co is bonded in a 9-coordinate geometry to two Mg, six Pr, and one Co atom. The Co–Co bond length is 2.33 Å.
DOI: 10.17188/1672276
title: Materials Data on Sc2AgSn by Materials Project

description: Sc2AgSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2AgSn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ag and one Sn atom. The Sc–Ag bond length is 2.80 Å. The Sc–Sn bond length is 2.69 Å. Ag is bonded in a linear geometry to two equivalent Sc atoms. Sn is bonded in a linear geometry to two equivalent Sc atoms.