cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737175
title: Materials Data on CoPH3O4 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: 10.17188/1737176
title: Materials Data on Fe(ReO3)2 by Materials Project

description: FeRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one ReO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Re–O bond distances ranging from 1.97–2.05 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.90 Å) and four longer (2.03 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Re+4.50+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Re+4.50+ and one Fe3+ atom.
DOI: 10.17188/1737177
title: Materials Data on LiMn3O6 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: 10.17188/1737178
title: Materials Data on FeH6(CO3)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: 10.17188/1737179
title: Materials Data on NaIrN2 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: 10.17188/1737180
title: Materials Data on ThB4W by Materials Project

description: ThWB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.78–2.88 Å. W2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are two shorter (2.41 Å) and eight longer (2.44 Å) W–B bond lengths. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent W2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent W2+, and three B+1.50- atoms. The B–B bond length is 1.92 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent W2+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.
DOI: 10.17188/1737181
title: Materials Data on FeB4O7 by Materials Project

description: FeB4O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.12 Å) and one longer (2.15 Å) Fe–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.56 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms.
DOI: 10.17188/1737182
title: Materials Data on TiMnGe2 by Materials Project

description: Ge2MnTi crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.64–2.92 Å. In the second Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.68–2.83 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.40–2.56 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Ti, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ti and two equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Mn, and one Ge atom. The Ge–Ge bond length is 2.60 Å.
DOI: 10.17188/1737183
title: Materials Data on Na2Ho2B2TeO10 by Materials Project

description: Na2Ho2B2TeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.96 Å. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.47 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ho3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ho3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Ho3+, and one Te6+ atom.
DOI: 10.17188/1737184
title: Materials Data on Hf2FeRh by Materials Project

description: Hf2FeRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Rh atoms. All Hf–Fe bond lengths are 2.79 Å. All Hf–Rh bond lengths are 2.79 Å. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Hf atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1737185
title: Materials Data on Na3PSe4 by Materials Project

description: Na3PSe4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two Na3PSe4 frameworks. Na1+ is bonded in a 8-coordinate geometry to four equivalent Se2- atoms. All Na–Se bond lengths are 3.02 Å. P5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. Se2- is bonded to three equivalent Na1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SeNa3P trigonal pyramids.
DOI: 10.17188/1737186
title: Materials Data on K2SbAuF6 by Materials Project

description: K2AuSbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent SbF6 octahedra. All K–F bond lengths are 3.30 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent SbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.48 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.18 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Au1+, and one Sb3+ atom.
DOI: 10.17188/1737187
title: Materials Data on Cs3Sm2N9 by Materials Project

description: Cs3Sm2N9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve N1- atoms to form distorted CsN12 cuboctahedra that share corners with six equivalent CsN12 cuboctahedra, corners with four equivalent SmN6 pentagonal pyramids, faces with eight equivalent CsN12 cuboctahedra, and faces with four equivalent SmN6 pentagonal pyramids. There are a spread of Cs–N bond distances ranging from 3.23–3.76 Å. Sm3+ is bonded to six N1- atoms to form distorted SmN6 pentagonal pyramids that share corners with six equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and a faceface with one SmN6 pentagonal pyramid. There are three shorter (2.38 Å) and three longer (2.40 Å) Sm–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Sm3+ atom. In the second N1- site, N1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Sm3+ atoms.
DOI: 10.17188/1737188
title: Materials Data on Cr2CdSe3S by Materials Project

description: Cr2CdSe3S is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five Se2- and one S2- atom to form CrSe5S octahedra that share corners with six CdSe4 tetrahedra and edges with six CrSe5S octahedra. There are four shorter (2.54 Å) and one longer (2.56 Å) Cr–Se bond lengths. The Cr–S bond length is 2.46 Å. In the second Cr3+ site, Cr3+ is bonded to four Se2- and two equivalent S2- atoms to form CrSe4S2 octahedra that share corners with six CdSe4 tetrahedra and edges with six CrSe5S octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. Both Cr–S bond lengths are 2.46 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are two shorter (2.61 Å) and two longer (2.63 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CdSe2S2 tetrahedra that share corners with twelve CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 56–63°. Both Cd–Se bond lengths are 2.66 Å. Both Cd–S bond lengths are 2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cr3+ and one Cd2+ atom to form distorted SeCr3Cd trigonal pyramids that share corners with two equivalent SCr3Cd tetrahedra, corners with nine SeCr3Cd tetrahedra, a cornercorner with one SeCr3Cd trigonal pyramid, edges with two equivalent SCr3Cd tetrahedra, and an edgeedge with one SeCr3Cd trigonal pyramid. In the second Se2- site, Se2- is bonded to three Cr3+ and one Cd2+ atom to form distorted SeCr3Cd tetrahedra that share corners with three SeCr3Cd tetrahedra, corners with five equivalent SCr3Cd tetrahedra, corners with four equivalent SeCr3Cd trigonal pyramids, and edges with three SeCr3Cd tetrahedra. In the third Se2- site, Se2- is bonded to three Cr3+ and one Cd2+ atom to form distorted SeCr3Cd tetrahedra that share corners with three SeCr3Cd tetrahedra, corners with four equivalent SCr3Cd tetrahedra, corners with five equivalent SeCr3Cd trigonal pyramids, and edges with three SeCr3Cd tetrahedra. S2- is bonded to three Cr3+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share a cornercorner with one SCr3Cd tetrahedra, corners with nine SeCr3Cd tetrahedra, corners with two equivalent SeCr3Cd trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SeCr3Cd trigonal pyramids.
DOI: 10.17188/1737189
title: Materials Data on NbRe2W by Materials Project

description: NbWRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbWRe2 ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Re atoms. Both Nb–Re bond lengths are 2.37 Å. W is bonded in a linear geometry to two equivalent Re atoms. Both W–Re bond lengths are 2.35 Å. Re is bonded in a linear geometry to one Nb and one W atom.
DOI: 10.17188/1737190
title: Materials Data on FePH6NO5 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: 10.17188/1737191
title: Materials Data on Rb2CuBiI6 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: 10.17188/1737192
title: Materials Data on Re8Pb8O27 by Materials Project

description: Re8Pb8O27 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Re+4.75+ sites. In the first Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with four equivalent PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Re–O bond distances ranging from 1.98–2.00 Å. In the second Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Re–O bond distances ranging from 1.97–2.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with four equivalent PbO8 hexagonal bipyramids, edges with two equivalent PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.75 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two Pb2+ atoms. In the second O2- site, O2- is bonded to four equivalent Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1737193
title: Materials Data on Mg(CoO2)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: 10.17188/1737194
title: Materials Data on Na2O 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: 10.17188/1737195
title: Materials Data on Tm2InNi2 by Materials Project

description: Tm2Ni2In is Tungsten boride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.78 Å) and two longer (2.88 Å) Tm–Ni bond lengths. All Tm–In bond lengths are 3.30 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tm, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.46 Å. The Ni–In bond length is 2.77 Å. In is bonded in a 10-coordinate geometry to eight equivalent Tm and two equivalent Ni atoms.
DOI: 10.17188/1737196
title: Materials Data on Sr7SiB3NO13 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: 10.17188/1737197
title: Materials Data on EuGaSn by Materials Project

description: EuGaSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six equivalent Sn atoms to form edge-sharing EuSn6 octahedra. All Eu–Sn bond lengths are 3.37 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Sn atoms. All Eu–Ga bond lengths are 3.07 Å. All Eu–Sn bond lengths are 3.57 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Eu and three equivalent Sn atoms. All Ga–Sn bond lengths are 2.77 Å. Sn is bonded in a 6-coordinate geometry to six Eu and three equivalent Ga atoms.
DOI: 10.17188/1737198
title: Materials Data on Mn2SbN 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: 10.17188/1737199
title: Materials Data on BaAl2O6 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: 10.17188/1737200
title: Materials Data on In(C2N3)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: 10.17188/1737201
title: Materials Data on MgSb by Materials Project

description: MgSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Sb2- atoms. There are two shorter (3.18 Å) and four longer (3.23 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to four Sb2- atoms. There are two shorter (3.11 Å) and two longer (3.40 Å) Mg–Sb bond lengths. In the third Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four Sb2- atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Mg–Sb bond lengths. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 12-coordinate geometry to four Mg2+ atoms. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Mg2+ atoms.
DOI: 10.17188/1737202
title: Materials Data on CuSeClO5 by Materials Project

description: CuSeO5Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.23 Å. Both Cu–Cl bond lengths are 2.21 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O and two equivalent Cl atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.92 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.78 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Cu atom. Cl is bonded in a distorted single-bond geometry to two Cu atoms.