cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745292
title: Materials Data on Na2HoTa5O15 by Materials Project

description: Na2HoTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.70–3.13 Å. Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share faces with two equivalent HoO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.56 Å) and eight longer (2.66 Å) Ho–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ho3+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1745293
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.80–1.94 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third O2- site, O2- is bonded to five Li1+ and one Co+3.67+ atom to form OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.
DOI: 10.17188/1745294
title: Materials Data on NaV2O4 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: 10.17188/1745295
title: Materials Data on Ca2V3O8 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: 10.17188/1745296
title: Materials Data on Cr3(P2O7)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: 10.17188/1745297
title: Materials Data on Zn2InCuS4 by Materials Project

description: CuZn2InS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All In–S bond lengths are 2.50 Å. S2- is bonded to one Cu1+, two equivalent Zn2+, and one In3+ atom to form corner-sharing SZn2InCu tetrahedra.
DOI: 10.17188/1745298
title: Materials Data on InCuGeS4 by Materials Project

description: CuInGeS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. All In–S bond lengths are 2.51 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent InS4 tetrahedra. All Ge–S bond lengths are 2.26 Å. S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1745299
title: Materials Data on Mn2AsHO5 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: 10.17188/1745300
title: Materials Data on Pb7(ClO4)2 by Materials Project

description: Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.14–2.20 Å. The Pb–Cl bond length is 2.54 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.68 Å. Both Pb–Cl bond lengths are 3.27 Å. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.56 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.88 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.51 Å. The Pb–Cl bond length is 2.77 Å. In the sixth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.51 Å. The Pb–Cl bond length is 3.16 Å. In the seventh Pb+2.57+ site, Pb+2.57+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.10 Å) and three longer (2.12 Å) Pb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second O2- site, O2- is bonded to four Pb+2.57+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Pb+2.57+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb+2.57+ atoms.
DOI: 10.17188/1745302
title: Materials Data on Li2FeTeO6 by Materials Project

description: Li2FeTeO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2FeTeO6 sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.75–2.32 Å. In the second Li site, Li is bonded in a distorted water-like geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.35–2.46 Å. Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.54 Å. Te is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.24 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Fe atom. In the third O site, O is bonded in a 2-coordinate geometry to two Li and one Fe atom. In the fourth O site, O is bonded in a water-like geometry to two Li atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Li and one Fe atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one Te atom.
DOI: 10.17188/1745303
title: Materials Data on PW3 by Materials Project

description: W3P crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to two equivalent P atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) W–P bond lengths. In the second W site, W is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of W–P bond distances ranging from 2.50–2.53 Å. In the third W site, W is bonded in a distorted bent 120 degrees geometry to two equivalent P atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) W–P bond lengths. P is bonded in a 8-coordinate geometry to eight W atoms.
DOI: 10.17188/1745304
title: Materials Data on Tb2Mn3Al by Materials Project

description: Tb2Mn3Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Tb, nine equivalent Mn, and three equivalent Al atoms. There are one shorter (3.20 Å) and three longer (3.34 Å) Tb–Tb bond lengths. There are three shorter (3.13 Å) and six longer (3.16 Å) Tb–Mn bond lengths. All Tb–Al bond lengths are 3.19 Å. Mn is bonded to six equivalent Tb, four equivalent Mn, and two equivalent Al atoms to form MnTb6Mn4Al2 cuboctahedra that share corners with four equivalent AlTb6Mn6 cuboctahedra, corners with fourteen equivalent MnTb6Mn4Al2 cuboctahedra, edges with six equivalent MnTb6Mn4Al2 cuboctahedra, faces with six equivalent AlTb6Mn6 cuboctahedra, and faces with twelve equivalent MnTb6Mn4Al2 cuboctahedra. All Mn–Mn bond lengths are 2.72 Å. Both Mn–Al bond lengths are 2.67 Å. Al is bonded to six equivalent Tb and six equivalent Mn atoms to form AlTb6Mn6 cuboctahedra that share corners with six equivalent AlTb6Mn6 cuboctahedra, corners with twelve equivalent MnTb6Mn4Al2 cuboctahedra, edges with six equivalent AlTb6Mn6 cuboctahedra, and faces with eighteen equivalent MnTb6Mn4Al2 cuboctahedra.
DOI: 10.17188/1745306
title: Materials Data on GdErCo4 by Materials Project

description: ErGdCo4 is Cubic Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Gd and twelve Co atoms. There are three shorter (3.08 Å) and one longer (3.10 Å) Er–Gd bond lengths. There are a spread of Er–Co bond distances ranging from 2.94–2.98 Å. Gd is bonded in a 12-coordinate geometry to four equivalent Er and twelve Co atoms. There are a spread of Gd–Co bond distances ranging from 2.94–2.98 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.53 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Co–Co bond lengths.
DOI: 10.17188/1745307
title: Materials Data on LiFe4OF7 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: 10.17188/1745308
title: Materials Data on La2ZrNiO6 by Materials Project

description: La2ZrNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.87 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.06 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+, one Zr4+, and one Ni2+ atom.
DOI: 10.17188/1745309
title: Materials Data on Na2VO3 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: 10.17188/1745310
title: Materials Data on Ce2MgNi2 by Materials Project

description: Ce2Ni2Mg crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ni atoms. There are two shorter (2.97 Å) and two longer (3.00 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.91–3.00 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.80–2.92 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.82–2.90 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.83–2.91 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.80–2.93 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one Ni atom. The Ni–Ni bond length is 2.80 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one Ni atom. The Ni–Ni bond length is 2.75 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ni atom. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ni atom.
DOI: 10.17188/1745311
title: Materials Data on Ca3Os by Materials Project

description: Ca3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4Os4 tetrahedra. All Ca–Ca bond lengths are 3.19 Å. All Ca–Os bond lengths are 3.19 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Os atoms. All Ca–Os bond lengths are 3.69 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms.
DOI: 10.17188/1745313
title: Materials Data on LiV2(PO4)3 by Materials Project

description: LiV2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.70 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom.