cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654903
title: Materials Data on Na3Mg2(WO4)3 by Materials Project

description: Na3Mg2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.69 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with four equivalent WO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.50–2.64 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six WO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.32 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with four equivalent MgO6 octahedra and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 60–65°. There is two shorter (1.88 Å) and two longer (1.91 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of W–O bond distances ranging from 1.78–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one W+5.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one W+5.67+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one W+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one W+5.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one W+5.67+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one W+5.67+ atom to form a mixture of distorted edge and corner-sharing ONa2MgW trigonal pyramids.
DOI: 10.17188/1654904
title: Materials Data on K3CrH3(CO2)6 by Materials Project

description: K3CrH3(CO2)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.62 Å) and one longer (2.92 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.71–2.87 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.07 Å. Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent K1+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr2+, and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cr2+, and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.67+ atom.
DOI: 10.17188/1654905
title: Materials Data on TaReSi by Materials Project

description: TaReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Ta–Re bond lengths. There are four shorter (2.67 Å) and one longer (2.77 Å) Ta–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Ta and four Si atoms. There are two shorter (2.43 Å) and two longer (2.59 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ta and three equivalent Re atoms.
DOI: 10.17188/1654906
title: Materials Data on SnPbS3 by Materials Project

description: PbSnS3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.77–3.70 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.52–2.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Pb2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Pb2+ and one Sn4+ atom.
DOI: 10.17188/1654907
title: Materials Data on MgZn4(SnO2)4 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: 10.17188/1654908
title: Materials Data on V2Se3O11 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: 10.17188/1654910
title: Materials Data on B by Materials Project

description: B crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one B sheet oriented in the (0, 0, 1) direction. B is bonded in a hexagonal planar geometry to six equivalent B atoms. All B–B bond lengths are 1.71 Å.
DOI: 10.17188/1654912
title: Materials Data on Mg6NbB by Materials Project

description: Mg6NbB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Nb, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.81–3.07 Å. There are one shorter (3.10 Å) and one longer (3.14 Å) Mg–Nb bond lengths. The Mg–B bond length is 2.96 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.79–3.35 Å. Both Mg–Nb bond lengths are 2.97 Å. Both Mg–B bond lengths are 2.91 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg10B2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, and faces with two equivalent NbMg10B2 cuboctahedra. Both Mg–Mg bond lengths are 2.82 Å. Both Mg–Nb bond lengths are 2.89 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.87 Å. Nb is bonded to ten Mg and two equivalent B atoms to form NbMg10B2 cuboctahedra that share corners with six equivalent NbMg10B2 cuboctahedra, edges with four equivalent MgMg10Nb2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, and faces with two equivalent NbMg10B2 cuboctahedra. Both Nb–B bond lengths are 2.82 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Nb atoms.
DOI: 10.17188/1654913
title: Materials Data on Li4V3(OF2)4 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: 10.17188/1654914
title: Materials Data on Ti3O 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: 10.17188/1654915
title: Materials Data on Eu(SiPt)2 by Materials Project

description: EuPt2Si2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded to eight Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with sixteen PtSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with eight PtSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. There are a spread of Eu–Si bond distances ranging from 3.24–3.29 Å. There are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded to four Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Pt–Si bond lengths. In the second Pt3+ site, Pt3+ is bonded to four Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.47–2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pt3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pt3+, and one Si4- atom.
DOI: 10.17188/1654916
title: Materials Data on CsRb2InCl6 by Materials Project

description: CsRb2InCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.24 Å. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent Cl1- atoms. All Rb–Cl bond lengths are 4.10 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a linear geometry to one Cs1+, four equivalent Rb1+, and one In3+ atom.
DOI: 10.17188/1654917
title: Materials Data on Ho5(GeSb)2 by Materials Project

description: Ho5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted HoGe3Sb3 pentagonal pyramids that share corners with three equivalent HoGe4Sb2 octahedra, corners with ten equivalent HoGe3Sb3 pentagonal pyramids, edges with seven equivalent HoGe3Sb3 pentagonal pyramids, faces with two equivalent HoGe4Sb2 octahedra, and faces with two equivalent HoGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ho–Ge bond distances ranging from 2.93–3.08 Å. There are a spread of Ho–Sb bond distances ranging from 3.12–3.18 Å. In the second Ho site, Ho is bonded to four equivalent Ge and two equivalent Sb atoms to form HoGe4Sb2 octahedra that share corners with four equivalent HoGe4Sb2 octahedra, corners with twelve equivalent HoGe3Sb3 pentagonal pyramids, and faces with eight equivalent HoGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.05 Å) and two longer (3.07 Å) Ho–Ge bond lengths. Both Ho–Sb bond lengths are 3.09 Å. Ge is bonded in a 8-coordinate geometry to eight Ho atoms. Sb is bonded to seven Ho atoms to form a mixture of distorted edge and corner-sharing SbHo7 pentagonal bipyramids.
DOI: 10.17188/1654919
title: Materials Data on Li3FeO4 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: 10.17188/1654920
title: Materials Data on Li17(CoO4)4 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: 10.17188/1654921
title: Materials Data on Ti2Se3 by Materials Project

description: Ti2Se3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.59 Å) and three longer (2.62 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–Se bond lengths are 2.58 Å. In the third Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–Se bond lengths are 2.58 Å. Se2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.
DOI: 10.17188/1654922
title: Materials Data on MgFe4NiO8 by Materials Project

description: MgFe4NiO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.98 Å) and one longer (2.00 Å) Mg–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.93 Å) and one longer (1.97 Å) Fe–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three Fe3+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, two equivalent Fe3+, and one Ni2+ atom.
DOI: 10.17188/1654923
title: Materials Data on ZrC3(NO4)3 by Materials Project

description: ZrC2NO7CO2NO2NO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four nitrous acid molecules, four nitroxyl molecules, and two ZrC2NO7 clusters. In each ZrC2NO7 cluster, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.38 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.41 Å. N+2.67+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one N+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one O2- atom. The O–O bond length is 1.55 Å.
DOI: 10.17188/1654924
title: Materials Data on Rb2CuRuF6 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: 10.17188/1654926
title: Materials Data on Li4VCr3O8 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: 10.17188/1654927
title: Materials Data on Rb2MoSe4 by Materials Project

description: Rb2MoSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.71–3.93 Å. Mo6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.33 Å) and one longer (2.35 Å) Mo–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Rb1+ and one Mo6+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo6+ atom.
DOI: 10.17188/1654928
title: Materials Data on YbTmS2 by Materials Project

description: YbTmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent S atoms to form YbS6 octahedra that share corners with six equivalent TmS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Yb–S bond lengths are 2.79 Å. Tm is bonded to six equivalent S atoms to form TmS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Tm–S bond lengths are 2.73 Å. S is bonded to three equivalent Yb and three equivalent Tm atoms to form a mixture of edge and corner-sharing SYb3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.