cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730380
title: Materials Data on Li2CrFe3O8 by Materials Project

description: Li2CrFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Cr–O bond lengths are 2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiCrFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiCrFe2 trigonal pyramids.
DOI: 10.17188/1730381
title: Materials Data on TaTiCrO6 by Materials Project

description: TiTaCrO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.96 Å) and four longer (1.99 Å) Ti–O bond length. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Cr3+ atom.
DOI: 10.17188/1730382
title: Materials Data on Eu3V by Materials Project

description: Eu3V is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Eu and four equivalent V atoms to form a mixture of distorted edge, corner, and face-sharing EuEu4V4 tetrahedra. All Eu–Eu bond lengths are 3.52 Å. All Eu–V bond lengths are 3.52 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to eight equivalent Eu and six equivalent V atoms. All Eu–V bond lengths are 4.06 Å. V is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms.
DOI: 10.17188/1730383
title: Materials Data on Yb2Zn25Rh by Materials Project

description: (Yb)2Rh(Zn)25 crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight rhodium molecules, sixteen ytterbium molecules, thirty-two Zn clusters, and eight zinc molecules. In each Zn cluster, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a bent 120 degrees geometry to two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.79 Å. In the second Zn site, Zn is bonded in a water-like geometry to two equivalent Zn atoms.
DOI: 10.17188/1730384
title: Materials Data on Li32Ti11Cr5O48 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: 10.17188/1730385
title: Materials Data on LiMn3OF5 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: 10.17188/1730386
title: Materials Data on Zr5ZnSn3 by Materials Project

description: Zr5ZnSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sn atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sn bond lengths are 3.09 Å. In the second Zr site, Zr is bonded to two equivalent Zn and five equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrZn2Sn5 pentagonal bipyramids. Both Zr–Zn bond lengths are 2.77 Å. There are a spread of Zr–Sn bond distances ranging from 2.98–3.12 Å. Zn is bonded to six equivalent Zr atoms to form distorted face-sharing ZnZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1730387
title: Materials Data on CsKNa2 by Materials Project

description: CsKNa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsKNa2 ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to two equivalent Na atoms. Both Cs–Na bond lengths are 4.19 Å. K is bonded in a linear geometry to two equivalent Na atoms. Both K–Na bond lengths are 3.81 Å. Na is bonded in a linear geometry to one Cs and one K atom.
DOI: 10.17188/1730389
title: Materials Data on LiFeCo3O8 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: 10.17188/1730390
title: Materials Data on Mn2FeO4 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: 10.17188/1730393
title: Materials Data on VOF 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: 10.17188/1730394
title: Materials Data on Ba3(TiN2)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: 10.17188/1730395
title: Materials Data on Cd2TeS by Materials Project

description: Cd2TeS is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing CdTe3S tetrahedra. All Cd–Te bond lengths are 2.81 Å. The Cd–S bond length is 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing CdTeS3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–S bond lengths are 2.66 Å. Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.
DOI: 10.17188/1730396
title: Materials Data on CaFe3Si2O9 by Materials Project

description: CaFe3Si2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.20 Å) and two longer (2.38 Å) Ca–O bond lengths. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO4 tetrahedra, edges with two SiO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.17 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent FeO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.67+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Fe+2.67+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.67+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Fe+2.67+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.67+ and one Si4+ atom.
DOI: 10.17188/1730397
title: Materials Data on Sr4Fe2MoWO12 by Materials Project

description: Sr4WMoFe2O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.18 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one MoO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.12 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. All W–O bond lengths are 1.95 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mo–O bond distances ranging from 2.03–2.12 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W4+, and one Fe3+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one W4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one W4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe3+ atom.
DOI: 10.17188/1730399
title: Materials Data on Na3CoBPO7 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: 10.17188/1730400
title: Materials Data on Li3Co2(PO4)3 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: 10.17188/1730401
title: Materials Data on BeNF3 by Materials Project

description: BeNF3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BeNF3 sheets oriented in the (0, 0, 1) direction. Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.61 Å. N1+ is bonded in an L-shaped geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.56 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one N1+ atom.
DOI: 10.17188/1730402
title: Materials Data on ZnC2 by Materials Project

description: ZnCC is Copper structured and crystallizes in the cubic Pn-3m space group. The structure is zero-dimensional and consists of four dimethylzinc molecules. Zn2+ is bonded in a linear geometry to two equivalent C1- atoms. Both Zn–C bond lengths are 1.87 Å. C1- is bonded in a distorted single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1730403
title: Materials Data on RbPrH8(SO6)2 by Materials Project

description: RbPrH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbPrH8(SO6)2 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.33 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.61 Å. There are eight 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third 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 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 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Pr3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Pr3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one Pr3+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms.
DOI: 10.17188/1730404
title: Materials Data on Sc2Pd by Materials Project

description: Sc2Pd crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Sc–Pd bond lengths are 2.76 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Pd atoms. Both Sc–Pd bond lengths are 2.85 Å. Pd is bonded in a 9-coordinate geometry to six Sc atoms.
DOI: 10.17188/1730405
title: Materials Data on Lu2Mn3Si5 by Materials Project

description: Lu2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.76–3.08 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–Si bond distances ranging from 2.35–2.39 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.37 Å) and two longer (2.64 Å) Mn–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Lu3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.66 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Lu3+, four equivalent Mn2+, and two equivalent Si+2.40- atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Si–Si bond lengths.
DOI: 10.17188/1730406
title: Materials Data on KTeIO9 by Materials Project

description: KTeO9I crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.05 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–1.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Te, and one I atom. The O–I bond length is 2.37 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Te atom. In the eighth O site, O is bonded in a distorted water-like geometry to one K and one Te atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. I is bonded in a distorted see-saw-like geometry to four O atoms.