cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680705
title: Materials Data on YbFe5P3 by Materials Project

description: YbFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Yb–Fe bond distances ranging from 2.95–3.10 Å. There are a spread of Yb–P bond distances ranging from 2.78–2.87 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.55 Å. In the second Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the third Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.36 Å. In the fourth Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.35 Å. In the fifth Fe site, Fe is bonded to one Yb and four P atoms to form distorted FeYbP4 tetrahedra that share corners with nine FeYb3P4 tetrahedra, edges with five FeYbP4 tetrahedra, and faces with two equivalent FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.17–2.24 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms.
DOI: 10.17188/1680706
title: Materials Data on Ca(CuO2)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: 10.17188/1680707
title: Materials Data on Mg2Ti by Materials Project

description: Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with seven MgMg10Ti2 cuboctahedra, edges with eleven equivalent TiMg8Ti4 cuboctahedra, faces with four equivalent TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.30 Å. Both Mg–Ti bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with seven equivalent TiMg8Ti4 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with six equivalent TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.02 Å. There are two shorter (2.97 Å) and four longer (3.07 Å) Mg–Ti bond lengths. Ti is bonded to eight Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (2.88 Å) and two longer (3.02 Å) Ti–Ti bond lengths.
DOI: 10.17188/1680708
title: Materials Data on Lu2B6Os by Materials Project

description: Lu2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Lu–B bond distances ranging from 2.68–2.78 Å. In the second Lu3+ site, Lu3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.56–2.59 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.32–2.38 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.82 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.78 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Lu3+ and three B2- atoms. The B–B bond length is 2.08 Å.
DOI: 10.17188/1680709
title: Materials Data on Li2Fe(CoO3)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: 10.17188/1680710
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1680711
title: Materials Data on CrFeGe2 by Materials Project

description: CrFeGe2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.42–2.66 Å. Fe is bonded in a 4-coordinate geometry to seven Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.38–2.65 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Cr and four equivalent Fe atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Cr and three equivalent Fe atoms.
DOI: 10.17188/1680712
title: Materials Data on FeGeS3 by Materials Project

description: FeGeS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent GeS4 tetrahedra and edges with five FeS6 octahedra. There are two shorter (2.27 Å) and four longer (2.29 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eight equivalent GeS4 tetrahedra and edges with three equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.31 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with seven FeS6 octahedra and corners with two equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ge–S bond distances ranging from 2.30–2.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Fe2+ and one Ge4+ atom to form a mixture of edge and corner-sharing SFe3Ge tetrahedra. In the second S2- site, S2- is bonded in a trigonal planar geometry to one Fe2+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one Ge4+ atom.
DOI: 10.17188/1680713
title: Materials Data on K2TiGe(PO5)2 by Materials Project

description: K2TiGe(PO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.48 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ti–O bond distances ranging from 1.83–2.09 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ge–O bond distances ranging from 1.83–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ge4+, and one P5+ atom.
DOI: 10.17188/1680714
title: Materials Data on Mo3H8C4SN2Cl6O7 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: 10.17188/1680715
title: Materials Data on K2RbPrF6 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: 10.17188/1680716
title: Materials Data on FeH10N2OF5 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: 10.17188/1680717
title: Materials Data on Fe4O3F5 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: 10.17188/1680718
title: Materials Data on K2CuMoBr6 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: 10.17188/1680719
title: Materials Data on V3Fe2Sb(PO4)6 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: 10.17188/1680720
title: Materials Data on RbGaSnSe4 by Materials Project

description: RbGaSnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.57–4.08 Å. In the second Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with four GaSe4 tetrahedra, corners with four SnSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, an edgeedge with one GaSe4 tetrahedra, and edges with two SnSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.62–3.89 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent RbSe7 pentagonal bipyramids, corners with two equivalent GaSe4 tetrahedra, and corners with two SnSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.50 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one RbSe7 pentagonal bipyramid, corners with two equivalent GaSe4 tetrahedra, corners with two SnSe4 tetrahedra, and an edgeedge with one RbSe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.43–2.49 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with two GaSe4 tetrahedra, an edgeedge with one RbSe7 pentagonal bipyramid, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.63 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with two GaSe4 tetrahedra, an edgeedge with one RbSe7 pentagonal bipyramid, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.62 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sn4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Ga3+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ga3+, and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Ga3+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+ and two Ga3+ atoms.
DOI: 10.17188/1680721
title: Materials Data on ZrCrCuS4 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: 10.17188/1680722
title: Materials Data on Sm(GaS2)2 by Materials Project

description: SmGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.92 Å) and four longer (2.98 Å) Sm–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.34–2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sm2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sm2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SSm2Ga2 trigonal pyramids.
DOI: 10.17188/1680723
title: Materials Data on Li2V2OF6 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: 10.17188/1680724
title: Materials Data on SmFeGe2 by Materials Project

description: SmFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to four equivalent Fe and ten Ge atoms. All Sm–Fe bond lengths are 3.29 Å. There are a spread of Sm–Ge bond distances ranging from 3.16–3.28 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.30–2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sm, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Fe atoms.
DOI: 10.17188/1680725
title: Materials Data on CoH18C4N7O8 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: 10.17188/1680726
title: Materials Data on NbFe3Ni2(PO4)6 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: 10.17188/1680727
title: Materials Data on Li11V6O5F19 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: 10.17188/1680728
title: Materials Data on Cr2HgO4 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: 10.17188/1680729
title: Materials Data on Na2YbPWO8 by Materials Project

description: Na2YbWPO8 is Esseneite-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.51 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Yb3+, and one W6+ atom.
DOI: 10.17188/1680730
title: Materials Data on CeAu2 by Materials Project

description: CeAu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Au atoms. There are a spread of Ce–Au bond distances ranging from 3.21–3.44 Å. Au is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Au atoms. There are a spread of Au–Au bond distances ranging from 2.76–3.01 Å.
DOI: 10.17188/1680731
title: Materials Data on Al2(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
DOI: 10.17188/1680733
title: Materials Data on Tb5Ir2 by Materials Project

description: Tb5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.75–3.39 Å. In the second Tb site, Tb is bonded to four equivalent Ir atoms to form distorted edge-sharing TbIr4 tetrahedra. There are two shorter (2.90 Å) and two longer (2.96 Å) Tb–Ir bond lengths. In the third Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.86–3.07 Å. Ir is bonded in a 7-coordinate geometry to eight Tb atoms.
DOI: 10.17188/1680735
title: Materials Data on LiV4O10 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