cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678169
title: Materials Data on Fe(RhSe2)2 by Materials Project

description: Fe(RhSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent RhSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent RhSe6 octahedra, and a faceface with one RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–Se bond distances ranging from 2.39–2.60 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent RhSe6 octahedra, edges with two equivalent RhSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Rh–Se bond distances ranging from 2.44–2.65 Å. In the second Rh3+ site, Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent FeSe6 octahedra, corners with six equivalent RhSe6 octahedra, edges with two equivalent RhSe6 octahedra, a faceface with one FeSe6 octahedra, and a faceface with one RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Rh–Se bond distances ranging from 2.51–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Fe2+ and two Rh3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Fe2+ and three Rh3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Fe2+ and four Rh3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three Rh3+ atoms.
DOI: 10.17188/1678170
title: Materials Data on Cd5Si(PO6)2 by Materials Project

description: Cd5Si(PO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.75 Å. In the third Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.88 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.51 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.61 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CdO7 pentagonal bipyramid and an edgeedge with one CdO7 pentagonal bipyramid. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one CdO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom.
DOI: 10.17188/1678171
title: Materials Data on Mg2CrIn3S8 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: 10.17188/1678172
title: Materials Data on Sc(NF2)3 by Materials Project

description: Sc(NF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sc(NF2)3 ribbons oriented in the (1, 1, 0) direction. Sc3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sc–F bond distances ranging from 1.90–2.34 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.82 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Sc3+ and one N1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sc3+ and one N1+ atom.
DOI: 10.17188/1678173
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: 10.17188/1678174
title: Materials Data on Zn 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: 10.17188/1678175
title: Materials Data on Ta2WO8 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: 10.17188/1678176
title: Materials Data on ErAg3 by Materials Project

description: Ag3Er is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ag atoms to form ErAg12 cuboctahedra that share corners with six equivalent ErAg12 cuboctahedra, corners with twelve equivalent AgEr4Ag8 cuboctahedra, edges with eighteen equivalent AgEr4Ag8 cuboctahedra, faces with eight equivalent ErAg12 cuboctahedra, and faces with twelve equivalent AgEr4Ag8 cuboctahedra. All Er–Ag bond lengths are 3.10 Å. Ag is bonded to four equivalent Er and eight equivalent Ag atoms to form distorted AgEr4Ag8 cuboctahedra that share corners with four equivalent ErAg12 cuboctahedra, corners with fourteen equivalent AgEr4Ag8 cuboctahedra, edges with six equivalent ErAg12 cuboctahedra, edges with twelve equivalent AgEr4Ag8 cuboctahedra, faces with four equivalent ErAg12 cuboctahedra, and faces with sixteen equivalent AgEr4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.99–3.20 Å.
DOI: 10.17188/1678178
title: Materials Data on Nb4CoSe8 by Materials Project

description: Nb4CoSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent CoSe6 octahedra. All Nb–Se bond lengths are 2.60 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent CoSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.58 Å) and four longer (2.64 Å) Nb–Se bond lengths. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Co2+ atom.
DOI: 10.17188/1678179
title: Materials Data on La2InCuS5 by Materials Project

description: La2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.25 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.19 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–75°. There are a spread of Cu–S bond distances ranging from 2.27–2.62 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.81 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to four La3+ and one Cu1+ atom to form distorted SLa4Cu square pyramids that share corners with four equivalent SLa4In square pyramids, corners with four equivalent SLa3In2 trigonal bipyramids, edges with four SLa4Cu square pyramids, and an edgeedge with one SLa3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent La3+, three equivalent Cu1+, and one In3+ atom. In the fourth S2- site, S2- is bonded to three equivalent La3+ and two equivalent In3+ atoms to form distorted SLa3In2 trigonal bipyramids that share corners with six SLa4Cu square pyramids, edges with four SLa4In square pyramids, and edges with four equivalent SLa3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In square pyramids that share corners with four equivalent SLa4Cu square pyramids, corners with two equivalent SLa3In2 trigonal bipyramids, edges with four SLa4Cu square pyramids, and edges with three equivalent SLa3In2 trigonal bipyramids.
DOI: 10.17188/1678180
title: Materials Data on Dy3B7Mo by Materials Project

description: Dy3MoB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to eleven B+2.14- atoms. There are a spread of Dy–B bond distances ranging from 2.64–3.41 Å. In the second Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Dy–B bond distances ranging from 2.65–2.74 Å. Mo6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.38 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Mo6+, and three B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.81–1.91 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Dy3+ and three B+2.14- atoms. There is one shorter (1.84 Å) and two longer (1.98 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Mo6+, and three B+2.14- atoms. The B–B bond length is 1.95 Å. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Dy3+, two equivalent Mo6+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1678182
title: Materials Data on Na3V3O8 by Materials Project

description: Na3V3O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 2.21 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.80 Å. There are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. In the second V+4.33+ site, V+4.33+ is bonded to six equivalent O2- atoms to form corner-sharing VO6 octahedra. All V–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Na1+ and one V+4.33+ atom.
DOI: 10.17188/1678183
title: Materials Data on FeOF 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: 10.17188/1678185
title: Materials Data on CaHoPd2 by Materials Project

description: CaHoPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.04 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ho–Pd bond lengths are 3.04 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ho atoms.
DOI: 10.17188/1678187
title: Materials Data on GdH2I3O10 by Materials Project

description: Gd(IO3)3H2O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two water molecules and one Gd(IO3)3 framework. In the Gd(IO3)3 framework, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.55 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.65 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1678188
title: Materials Data on Sc2(WO4)3 by Materials Project

description: Sc2(WO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight WO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Sc–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with five equivalent ScO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent ScO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of W–O bond distances ranging from 1.81–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one W6+ atom.
DOI: 10.17188/1678189
title: Materials Data on TmAgTe2 by Materials Project

description: TmAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent TmTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.03 Å) and three longer (3.13 Å) Tm–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent TmTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–58°. There are one shorter (2.77 Å) and three longer (2.85 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Tm3+ and one Ag1+ atom to form distorted TeTm3Ag trigonal pyramids that share corners with six equivalent TeTm3Ag3 octahedra, corners with six equivalent TeTm3Ag trigonal pyramids, and edges with three equivalent TeTm3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–64°. In the second Te2- site, Te2- is bonded to three equivalent Tm3+ and three equivalent Ag1+ atoms to form TeTm3Ag3 octahedra that share corners with six equivalent TeTm3Ag trigonal pyramids, edges with six equivalent TeTm3Ag3 octahedra, and edges with three equivalent TeTm3Ag trigonal pyramids.
DOI: 10.17188/1678190
title: Materials Data on Li2VF6 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: 10.17188/1678191
title: Materials Data on YVFe11 by Materials Project

description: YFe11V crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to one V and nineteen Fe atoms. The Y–V bond length is 3.18 Å. There are a spread of Y–Fe bond distances ranging from 3.01–3.23 Å. V is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.27–2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, one V, and nine Fe atoms to form distorted FeY2VFe9 cuboctahedra that share corners with twelve FeY2VFe9 cuboctahedra, edges with five FeY2Fe10 cuboctahedra, and faces with eight FeY2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight equivalent FeY2VFe9 cuboctahedra, edges with six FeY2Fe10 cuboctahedra, and faces with eight equivalent FeY2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent V, and eight Fe atoms. There are two shorter (2.60 Å) and two longer (2.71 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one V, and nine Fe atoms. All Fe–Fe bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Y, one V, and twelve Fe atoms. All Fe–Fe bond lengths are 2.87 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent V, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å.