cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719930
title: Materials Data on LiVFeO4 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: 10.17188/1719931
title: Materials Data on Y2InRu by Materials Project

description: Y2RuIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RuIn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ru and one In atom. The Y–Ru bond length is 2.31 Å. The Y–In bond length is 3.08 Å. Ru is bonded in a linear geometry to two equivalent Y atoms. In is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1719932
title: Materials Data on FeBW by Materials Project

description: FeWB crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent B atoms. There are a spread of W–Fe bond distances ranging from 2.61–2.74 Å. There are four shorter (2.37 Å) and one longer (2.49 Å) W–B bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent W, two equivalent Fe, and four equivalent B atoms. Both Fe–Fe bond lengths are 2.43 Å. There are a spread of Fe–B bond distances ranging from 2.12–2.24 Å. B is bonded in a 9-coordinate geometry to five equivalent W and four equivalent Fe atoms.
DOI: 10.17188/1719933
title: Materials Data on Mg3Bi by Materials Project

description: Mg3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen equivalent MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are one shorter (3.17 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve equivalent MgMg8Bi4 cuboctahedra, edges with eighteen MgMg8Bi4 cuboctahedra, faces with eight equivalent BiMg12 cuboctahedra, and faces with twelve MgMg8Bi4 cuboctahedra.
DOI: 10.17188/1719934
title: Materials Data on KInF3 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: 10.17188/1719935
title: Materials Data on Zr2GaCu by Materials Project

description: Zr2CuGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2CuGa ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Cu and one Ga atom. The Zr–Cu bond length is 2.60 Å. The Zr–Ga bond length is 2.76 Å. Cu is bonded in a linear geometry to two equivalent Zr atoms. Ga is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1719936
title: Materials Data on Li2Ni3OF6 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: 10.17188/1719937
title: Materials Data on Li3MnVP2(O4F)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: 10.17188/1719938
title: Materials Data on Y4Zr3O12 by Materials Project

description: Y4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.57 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three ZrO6 octahedra, edges with three ZrO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Y–O bond distances ranging from 2.24–2.48 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Zr–O bond distances ranging from 2.08–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OY3Zr tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OY3Zr tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OY3Zr tetrahedra.
DOI: 10.17188/1719939
title: Materials Data on Sr3Ta2ZnO9 by Materials Project

description: Sr3(ZnTa2)O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.84 Å) and six longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with five equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.86–2.91 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ta–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Zn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Zn2+ atom.
DOI: 10.17188/1719940
title: Materials Data on Ta2MoS6 by Materials Project

description: Ta2MoS6 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta2MoS6 sheet oriented in the (0, 0, 1) direction. Ta5+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with three equivalent TaS6 pentagonal pyramids and edges with three equivalent MoS6 pentagonal pyramids. All Ta–S bond lengths are 2.47 Å. Mo2+ is bonded to six equivalent S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with six equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo2+ atom.
DOI: 10.17188/1719941
title: Materials Data on CrFeO4 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: 10.17188/1719942
title: Materials Data on RbI4N3 by Materials Project

description: RbN3I4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six I1- atoms to form corner-sharing RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.84 Å) Rb–I bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a rectangular see-saw-like geometry to four equivalent I1- atoms. All N–I bond lengths are 3.07 Å. In the second N1+ site, N1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All N–I bond lengths are 3.07 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two equivalent N1+ atoms. In the second I1- site, I1- is bonded to one Rb1+ and four equivalent N1+ atoms to form a mixture of corner and edge-sharing IRbN4 square pyramids.
DOI: 10.17188/1719943
title: Materials Data on Cs2(PSe2)3 by Materials Project

description: Cs2(PSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.83- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.83- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–4.28 Å. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.36 Å) P–Se bond lengths. There are six inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to three Cs1+ and one P3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in an L-shaped geometry to two equivalent Cs1+ and two P3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Cs1+ and one P3+ atom. In the fourth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Cs1+ and one P3+ atom. In the fifth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Cs1+ and one P3+ atom. In the sixth Se+1.83- site, Se+1.83- is bonded in a distorted water-like geometry to two Cs1+ and two P3+ atoms.
DOI: 10.17188/1719944
title: Materials Data on CdH6(NCl)2 by Materials Project

description: CdH6(NCl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two CdH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cd2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing CdN2Cl4 octahedra. Both Cd–N bond lengths are 2.28 Å. There are two shorter (2.76 Å) and two longer (2.78 Å) Cd–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1719946
title: Materials Data on MgIO12 by Materials Project

description: MgO10IO2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two oxygen molecules and one MgO10I ribbon oriented in the (0, 0, 1) direction. In the MgO10I ribbon, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.30 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.89 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in an L-shaped geometry to one Mg and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Mg and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.88 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1719947
title: Materials Data on Pr4FeAs4Ru3O4 by Materials Project

description: Pr4Ru3FeAs4O4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Pr–As bond lengths are 3.37 Å. There are two shorter (2.37 Å) and two longer (2.39 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Pr–As bond lengths are 3.43 Å. There are two shorter (2.37 Å) and two longer (2.38 Å) Pr–O bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Pr–As bond lengths are 3.43 Å. There are two shorter (2.37 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.45 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.54 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.54 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four equivalent Pr3+, two equivalent Ru2+, and two equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Ru2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.
DOI: 10.17188/1719948
title: Materials Data on Mg2Al3 by Materials Project

description: Al3Mg2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to three equivalent Mg and eight Al atoms. There are one shorter (2.89 Å) and two longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.87–3.24 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to five equivalent Mg and five Al atoms. There are one shorter (2.74 Å) and four longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to six equivalent Mg and four equivalent Al atoms.
DOI: 10.17188/1719949
title: Materials Data on ZrCdN2 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: 10.17188/1719950
title: Materials Data on FeHO2 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: 10.17188/1719953
title: Materials Data on Li4Co(PO4)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: 10.17188/1719954
title: Materials Data on Co3OF5 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: 10.17188/1719955
title: Materials Data on Na2FeO3 by Materials Project

description: Na2FeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.47 Å. Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.86 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a square co-planar geometry to two equivalent Na and two equivalent Fe atoms. In the second O site, O is bonded to four equivalent Na and one Fe atom to form a mixture of distorted edge and corner-sharing ONa4Fe trigonal bipyramids. In the third O site, O is bonded to four equivalent Na and one Fe atom to form a mixture of distorted edge and corner-sharing ONa4Fe trigonal bipyramids.
DOI: 10.17188/1719956
title: Materials Data on PmTmCu2 by Materials Project

description: TmPmCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Tm–Cu bond lengths are 3.06 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Pm–Cu bond lengths are 3.06 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Pm atoms.
DOI: 10.17188/1719957
title: Materials Data on Li2MnPHO5 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: 10.17188/1719958
title: Materials Data on Fe(SbO2)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: 10.17188/1719959
title: Materials Data on Zr4Co by Materials Project

description: Zr4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Zr4Co clusters. Zr is bonded in a single-bond geometry to one Co atom. The Zr–Co bond length is 2.34 Å. Co is bonded in a tetrahedral geometry to four equivalent Zr atoms.
DOI: 10.17188/1719960
title: Materials Data on Ce2(WO4)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