cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725387
title: Materials Data on BaSn2S5 by Materials Project

description: BaSn2S5 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.61 Å. Sn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.46–2.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1725388
title: Materials Data on CeZr3O8 by Materials Project

description: CeZr3O8 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.19–2.43 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent CeO7 pentagonal bipyramids, corners with two equivalent ZrO7 pentagonal bipyramids, edges with two equivalent CeO7 pentagonal bipyramids, and edges with five ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.40 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, edges with three equivalent CeO7 pentagonal bipyramids, and edges with four ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.40 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent CeO7 pentagonal bipyramids, corners with two equivalent ZrO7 pentagonal bipyramids, edges with two equivalent CeO7 pentagonal bipyramids, and edges with five ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.32 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the third O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Zr4+ atoms.
DOI: 10.17188/1725389
title: Materials Data on CuH6C2O7 by Materials Project

description: CuH4(CO3)2H2O crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of four water molecules and two CuH4(CO3)2 ribbons oriented in the (0, 1, 0) direction. In each CuH4(CO3)2 ribbon, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.14 Å. C3+ 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 two 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 1.00 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1725390
title: Materials Data on SnO 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: 10.17188/1725391
title: Materials Data on CaDy3 by Materials Project

description: CaDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Dy atoms to form CaDy12 cuboctahedra that share corners with four equivalent CaDy12 cuboctahedra, corners with eight equivalent DyCa4Dy8 cuboctahedra, edges with eight equivalent CaDy12 cuboctahedra, edges with sixteen equivalent DyCa4Dy8 cuboctahedra, faces with four equivalent CaDy12 cuboctahedra, and faces with fourteen DyCa4Dy8 cuboctahedra. All Ca–Dy bond lengths are 3.60 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Ca and eight Dy atoms to form DyCa4Dy8 cuboctahedra that share corners with twelve equivalent DyCa4Dy8 cuboctahedra, edges with eight equivalent CaDy12 cuboctahedra, edges with sixteen DyCa4Dy8 cuboctahedra, faces with four equivalent CaDy12 cuboctahedra, and faces with fourteen DyCa4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.60 Å. In the second Dy site, Dy is bonded to four equivalent Ca and eight equivalent Dy atoms to form DyCa4Dy8 cuboctahedra that share corners with four equivalent DyCa4Dy8 cuboctahedra, corners with eight equivalent CaDy12 cuboctahedra, edges with twenty-four DyCa4Dy8 cuboctahedra, faces with six equivalent CaDy12 cuboctahedra, and faces with twelve DyCa4Dy8 cuboctahedra.
DOI: 10.17188/1725392
title: Materials Data on LiMnF4 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: 10.17188/1725393
title: Materials Data on Zn4CdSe4S by Materials Project

description: CdZn4Se4S is Stannite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CdSe2S2 tetrahedra that share corners with two equivalent CdSe2S2 tetrahedra and corners with ten ZnSe3S tetrahedra. Both Cd–Se bond lengths are 2.66 Å. Both Cd–S bond lengths are 2.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three Se2- and one S2- atom to form ZnSe3S tetrahedra that share corners with four equivalent CdSe2S2 tetrahedra and corners with eight ZnSe3S tetrahedra. There are two shorter (2.49 Å) and one longer (2.50 Å) Zn–Se bond lengths. The Zn–S bond length is 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share a cornercorner with one CdSe2S2 tetrahedra and corners with eleven ZnSe3S tetrahedra. There are three shorter (2.49 Å) and one longer (2.51 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cd2+ and three Zn2+ atoms to form SeZn3Cd tetrahedra that share corners with four equivalent SZn2Cd2 tetrahedra and corners with eight SeZn3Cd tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share a cornercorner with one SZn2Cd2 tetrahedra and corners with eleven SeZn3Cd tetrahedra. S2- is bonded to two equivalent Cd2+ and two equivalent Zn2+ atoms to form SZn2Cd2 tetrahedra that share corners with two equivalent SZn2Cd2 tetrahedra and corners with ten SeZn3Cd tetrahedra.
DOI: 10.17188/1725394
title: Materials Data on Y(ClO4)3 by Materials Project

description: Y(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.38 Å) and three longer (2.51 Å) Y–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1725395
title: Materials Data on Dy2MgS4 by Materials Project

description: MgDy2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent DyS6 pentagonal pyramids and a faceface with one DyS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.48 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–3.24 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form distorted DyS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent DyS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Dy–S bond distances ranging from 2.59–2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Dy3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Dy3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Dy3+ atoms.
DOI: 10.17188/1725396
title: Materials Data on LiP4WO13 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: 10.17188/1725397
title: Materials Data on TaMnOs2 by Materials Project

description: TaMnOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaMnOs2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Os atoms. Both Ta–Os bond lengths are 2.26 Å. Mn is bonded in a linear geometry to two equivalent Os atoms. Both Mn–Os bond lengths are 2.57 Å. Os is bonded in a linear geometry to one Ta and one Mn atom.
DOI: 10.17188/1725398
title: Materials Data on Nd4FeS6O by Materials Project

description: Nd4FeOS6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2- and one O2- atom. There are four shorter (2.89 Å) and one longer (2.97 Å) Nd–S bond lengths. The Nd–O bond length is 2.36 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.88–2.95 Å. The Nd–O bond length is 2.35 Å. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to three S2- and one O2- atom. There are one shorter (2.76 Å) and two longer (2.77 Å) Nd–S bond lengths. The Nd–O bond length is 2.35 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.52–2.71 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. O2- is bonded in a tetrahedral geometry to four Nd3+ atoms.
DOI: 10.17188/1725399
title: Materials Data on BaEuFeCuO5 by Materials Project

description: BaEuFeCuO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.30 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Eu–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.86 Å) and four longer (2.02 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.98 Å) and one longer (2.30 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa4FeCu octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1725400
title: Materials Data on NaLi2Sn by Materials Project

description: NaLi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Sn atoms. All Na–Li bond lengths are 3.00 Å. All Na–Sn bond lengths are 3.46 Å. Li is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. All Li–Sn bond lengths are 3.00 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Li atoms.
DOI: 10.17188/1725401
title: Materials Data on La2(SO7)3 by Materials Project

description: (La2(SO4)3)2(O2)9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of six trioxidane molecules and one La2(SO4)3 framework. In the La2(SO4)3 framework, there are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share edges with six SO4 tetrahedra and faces with two equivalent LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.60–2.86 Å. In the second La site, La is bonded in a trigonal planar geometry to three O atoms. All La–O bond lengths are 2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the fourth O site, O is bonded in a linear geometry to one La and one S atom. In the fifth O site, O is bonded in a linear geometry to one La and one S atom. In the sixth O site, O is bonded in a linear geometry to one La and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one La and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one La and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one La and one S atom.
DOI: 10.17188/1725402
title: Materials Data on LiNiH2 by Materials Project

description: LiNiH2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Li–H bond lengths are 2.13 Å. Ni1+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Ni–H bond lengths are 1.62 Å. H1- is bonded to four equivalent Li1+ and two equivalent Ni1+ atoms to form a mixture of corner, edge, and face-sharing HLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1725403
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (3.09 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.67–2.82 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and ten Si atoms. There are one shorter (3.03 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to seven Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.65 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.55 Å.
DOI: 10.17188/1725404
title: Materials Data on Na3Sc by Materials Project

description: Na3Sc is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Sc atoms to form distorted NaNa8Sc4 cuboctahedra that share corners with twelve equivalent NaNa8Sc4 cuboctahedra, edges with eight equivalent ScNa12 cuboctahedra, edges with sixteen equivalent NaNa8Sc4 cuboctahedra, faces with four equivalent ScNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Sc4 cuboctahedra. All Na–Na bond lengths are 3.56 Å. All Na–Sc bond lengths are 3.56 Å. Sc is bonded to twelve equivalent Na atoms to form ScNa12 cuboctahedra that share corners with twelve equivalent ScNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Sc4 cuboctahedra, faces with six equivalent ScNa12 cuboctahedra, and faces with twelve equivalent NaNa8Sc4 cuboctahedra.
DOI: 10.17188/1725405
title: Materials Data on LiFe2F5 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: 10.17188/1725406
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: 10.17188/1725407
title: Materials Data on Co(NO6)2 by Materials Project

description: CoO6(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cobalt;hexahydrate molecules and eight nitric acid molecules.
DOI: 10.17188/1725408
title: Materials Data on P2H38Pt(C2N)6 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: 10.17188/1725409
title: Materials Data on Y4(FeB2)3 by Materials Project

description: Y4(FeB2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Y–B bond lengths are 2.65 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Y–B bond lengths are 2.63 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent Fe2+ atoms. Both Fe–Fe bond lengths are 2.49 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Fe2+ and six equivalent B3- atoms. All Fe–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Fe2+, and three equivalent B3- atoms. There is two shorter (1.78 Å) and one longer (1.79 Å) B–B bond length.