cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709715
title: Materials Data on Sr4ZnCu(WO6)2 by Materials Project

description: Sr4CuZn(WO6)2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two equivalent ZnO6 octahedra, and faces with four WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.10 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent ZnO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. All W–O bond lengths are 1.95 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is two shorter (1.95 Å) and four longer (1.96 Å) W–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.08 Å) and two longer (2.16 Å) Cu–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.09 Å) and two longer (2.16 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Zn2+ atom to form distorted OSr4ZnW octahedra that share corners with six equivalent OSr4ZnW octahedra and edges with four equivalent OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form distorted OSr4CuW octahedra that share corners with six equivalent OSr4CuW octahedra and edges with four equivalent OSr4ZnW octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one W6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one W6+, and one Zn2+ atom.
DOI: 10.17188/1709716
title: Materials Data on Eu(P3Ru)4 by Materials Project

description: EuRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent P1- atoms to form EuP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Eu–P bond lengths are 3.13 Å. Ru+2.50+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent EuP12 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Ru–P bond lengths are 2.37 Å. P1- is bonded in a 5-coordinate geometry to one Eu2+, two equivalent Ru+2.50+, and two equivalent P1- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) P–P bond lengths.
DOI: 10.17188/1709717
title: Materials Data on PrPOsO by Materials Project

description: PrOsPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Pr–P bond lengths are 3.39 Å. All Pr–O bond lengths are 2.36 Å. Os2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing OsP4 tetrahedra. All Os–P bond lengths are 2.36 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Os2+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1709718
title: Materials Data on ScO3 by Materials Project

description: ScO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent O atoms to form a mixture of distorted face and corner-sharing ScO12 cuboctahedra. There are six shorter (2.18 Å) and six longer (2.58 Å) Sc–O bond lengths. O is bonded in a distorted see-saw-like geometry to four equivalent Sc atoms.
DOI: 10.17188/1709719
title: Materials Data on CrFe(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: 10.17188/1709720
title: Materials Data on Y4Ni13C4 by Materials Project

description: Y4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.69–3.04 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Y–Ni bond distances ranging from 2.64–3.23 Å. All Y–C bond lengths are 2.71 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Y and two equivalent C atoms. Both Ni–C bond lengths are 1.93 Å. In the second Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiY4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.42 Å) and four longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Y and two C atoms. There is one shorter (1.89 Å) and one longer (1.92 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Y, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.43 Å. The Ni–C bond length is 1.89 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Y and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four equivalent Y, two equivalent Ni, and one C atom. The C–C bond length is 1.36 Å. In the second C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiY4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709721
title: Materials Data on Ba2YCu3O6F by Materials Project

description: Ba2YCu3O6F crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.01 Å. Both Ba–F bond lengths are 3.00 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.45 Å) Y–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.88 Å. Both Cu–F bond lengths are 2.00 Å. 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 Y3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1709722
title: Materials Data on Li2MgSi5O12 by Materials Project

description: Li2MgSi5O12 is Esseneite-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.40 Å. Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.36 Å) Mg–O bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.78–1.81 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mg2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mg2+, and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Si4+ atoms.
DOI: 10.17188/1709723
title: Materials Data on Ru(IN3)2 by Materials Project

description: Ru(N3I)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ru4+ is bonded in a 5-coordinate geometry to five N+0.33- atoms. There is one shorter (1.69 Å) and four longer (1.98 Å) Ru–N bond length. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru4+, one N+0.33-, and two I1- atoms. The N–N bond length is 3.12 Å. Both N–I bond lengths are 2.16 Å. In the second N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ru4+, one N+0.33-, and two I1- atoms. The N–N bond length is 2.95 Å. Both N–I bond lengths are 2.16 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Ru4+ atom. In the fourth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ru4+, one N+0.33-, and two I1- atoms. The N–N bond length is 2.86 Å. Both N–I bond lengths are 2.16 Å. In the fifth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ru4+, one N+0.33-, and two I1- atoms. The N–N bond length is 3.02 Å. Both N–I bond lengths are 2.16 Å. In the sixth N+0.33- site, N+0.33- is bonded in a 12-coordinate geometry to four N+0.33- and four I1- atoms. There are a spread of N–I bond distances ranging from 3.21–3.44 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to six N+0.33- atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to six N+0.33- atoms.
DOI: 10.17188/1709724
title: Materials Data on HfCrAgS4 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: 10.17188/1709725
title: Materials Data on Mg3Tc by Materials Project

description: Mg3Tc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Tc atoms to form distorted MgMg8Tc4 cuboctahedra that share corners with four equivalent TcMg12 cuboctahedra, corners with fourteen equivalent MgMg8Tc4 cuboctahedra, edges with six equivalent TcMg12 cuboctahedra, edges with twelve equivalent MgMg8Tc4 cuboctahedra, faces with four equivalent TcMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Tc4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.83–3.09 Å. There are two shorter (2.91 Å) and two longer (2.96 Å) Mg–Tc bond lengths. Tc is bonded to twelve equivalent Mg atoms to form TcMg12 cuboctahedra that share corners with six equivalent TcMg12 cuboctahedra, corners with twelve equivalent MgMg8Tc4 cuboctahedra, edges with eighteen equivalent MgMg8Tc4 cuboctahedra, faces with eight equivalent TcMg12 cuboctahedra, and faces with twelve equivalent MgMg8Tc4 cuboctahedra.
DOI: 10.17188/1709726
title: Materials Data on Ca(MoO2)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: 10.17188/1709727
title: Materials Data on KLiNiO2 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: 10.17188/1709729
title: Materials Data on LiMo3O8 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: 10.17188/1709730
title: Materials Data on LiMnPO4 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: 10.17188/1709731
title: Materials Data on VCr(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: 10.17188/1709732
title: Materials Data on Ti3NbO8 by Materials Project

description: Ti3NbO8 is Rutile-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is four shorter (1.97 Å) and two longer (2.02 Å) Ti–O bond length. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.04 Å) and four longer (2.06 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Nb4+ atom.
DOI: 10.17188/1709733
title: Materials Data on Rb2YbTi(PO4)3 by Materials Project

description: Rb2YbTi(PO4)3 crystallizes in the cubic P2_13 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.54 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.25 Å) and three longer (2.28 Å) Yb–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1709734
title: Materials Data on MoSeN 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: 10.17188/1709736
title: Materials Data on Th6OF24 by Materials Project

description: Th6OF24 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Th–F bond distances ranging from 2.33–2.39 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to one O and eight F atoms. The Th–O bond length is 2.58 Å. There are four shorter (2.35 Å) and four longer (2.38 Å) Th–F bond lengths. O is bonded in a linear geometry to two equivalent Th atoms. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Th atoms. In the third F site, F is bonded in a linear geometry to two Th atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms.
DOI: 10.17188/1709737
title: Materials Data on LuFe4(CuO4)3 by Materials Project

description: LuFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent O2- atoms to form LuO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Lu–O bond lengths are 2.58 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–O bond lengths are 2.01 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Fe3+, and one Cu3+ atom.
DOI: 10.17188/1709738
title: Materials Data on Na5Fe3F14 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: 10.17188/1709739
title: Materials Data on NdAl3Cu by Materials Project

description: NdCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Nd–Cu bond lengths are 3.31 Å. There are four shorter (3.15 Å) and eight longer (3.40 Å) Nd–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Nd and five Al atoms. There are one shorter (2.39 Å) and four longer (2.46 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Nd and one Cu atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Nd and two equivalent Cu atoms.
DOI: 10.17188/1709740
title: Materials Data on LiPbAu2 by Materials Project

description: LiAu2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAu2Pb ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Au atoms. Both Li–Au bond lengths are 2.52 Å. Au is bonded in a linear geometry to one Li and one Pb atom. The Au–Pb bond length is 2.76 Å. Pb is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1709741
title: Materials Data on Li3Mn3O8 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: 10.17188/1709742
title: Materials Data on CeVO4 by Materials Project

description: CeVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.42 Å. V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.74–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one V5+ atom. In the second O2- site, O2- is bonded to three equivalent Ce3+ and one V5+ atom to form a mixture of edge and corner-sharing OCe3V tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ce3+ and one V5+ atom.
DOI: 10.17188/1709743
title: Materials Data on Li2CoP2O7 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