cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300297
title: Materials Data on Ag2O by Materials Project

description: Ag2O is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ag2O sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.35 Å. O2- is bonded to six equivalent Ag1+ atoms to form edge-sharing OAg6 octahedra.
DOI: 10.17188/1300298
title: Materials Data on Li3Ti(NiO2)4 (SG:12) 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: 10.17188/1300299
title: Materials Data on Li3V(CoO2)4 (SG:12) 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: 10.17188/1300300
title: Materials Data on Li4Ti3MnO8 (SG:166) 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: 10.17188/1300301
title: Materials Data on Li5Fe5(SbO6)2 (SG:5) 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: 10.17188/1300302
title: Materials Data on Li5Fe3(SbO5)2 (SG: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: 10.17188/1300303
title: Materials Data on Li5Cu2Ni5O12 (SG:5) 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: 10.17188/1300304
title: Materials Data on Dy(PO3)3 by Materials Project

description: Dy(PO3)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.25–2.28 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two DyO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent DyO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–39°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two DyO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent DyO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom.
DOI: 10.17188/1300305
title: Materials Data on Li3Ni4SnO8 (SG:12) 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: 10.17188/1300306
title: Materials Data on Li3V(FeO2)4 (SG:12) 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: 10.17188/1300307
title: Materials Data on Li5Mn2Fe3O10 (SG: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: 10.17188/1300309
title: Materials Data on Li2Fe3NiO8 (SG:160) 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: 10.17188/1300310
title: Materials Data on Li2Mn3NiO8 by Materials Project

description: Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. All Li–O bond lengths are 1.98 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids.
DOI: 10.17188/1300311
title: Materials Data on Li3Mn(NiO2)4 (SG:12) 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: 10.17188/1300312
title: Materials Data on Cu2NiO4 (SG:88) 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: 10.17188/1300313
title: Materials Data on Li3Mn4CrO8 (SG:12) 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: 10.17188/1300315
title: Materials Data on La2HfO5 by Materials Project

description: La2HfO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four equivalent HfO6 octahedra, and edges with six LaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of La–O bond distances ranging from 2.45–2.48 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four LaO6 octahedra, corners with four equivalent HfO6 octahedra, and edges with four LaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of La–O bond distances ranging from 2.34–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with eight LaO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of Hf–O bond distances ranging from 2.03–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with ten OLa4 tetrahedra and edges with three OLa3Hf tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms. In the third O2- site, O2- is bonded to three La3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OLa3Hf tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent La3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OLa3Hf tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Hf4+ atom.
DOI: 10.17188/1300316
title: Materials Data on Na2CuBSO7 by Materials Project

description: Na2CuBSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.03 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.45 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.40 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cu3+, and one S6+ atom.
DOI: 10.17188/1300317
title: Materials Data on ScFeO3 by Materials Project

description: ScFeO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.17–2.37 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are three shorter (2.13 Å) and four longer (2.26 Å) Sc–O bond lengths. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Fe3+ atom to form OSc3Fe tetrahedra that share corners with ten OSc3Fe tetrahedra, corners with two equivalent OScFe3 trigonal pyramids, edges with three equivalent OSc3Fe tetrahedra, and edges with two equivalent OScFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Sc3+ and one Fe3+ atom to form distorted OSc3Fe tetrahedra that share corners with ten OSc3Fe tetrahedra, corners with four equivalent OScFe3 trigonal pyramids, edges with three equivalent OSc3Fe tetrahedra, and an edgeedge with one OScFe3 trigonal pyramid. In the third O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six equivalent OSc3Fe tetrahedra, corners with six OScFe3 trigonal pyramids, and edges with three equivalent OSc3Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six equivalent OSc3Fe tetrahedra, corners with six equivalent OScFe3 trigonal pyramids, and edges with three equivalent OSc3Fe tetrahedra.
DOI: 10.17188/1300318
title: Materials Data on Lu2TiO5 by Materials Project

description: Lu2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Lu–O bond distances ranging from 2.23–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.28 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight LuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with three OLu3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom.
DOI: 10.17188/1300319
title: Materials Data on Rb4TiO4 by Materials Project

description: Rb4TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.02 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent TiO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.74–2.89 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.30 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.43 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent RbO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom.
DOI: 10.17188/1300320
title: Materials Data on Li3LaNiO4 (SG: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: 10.17188/1300321
title: Materials Data on NdZrO3 by Materials Project

description: NdZrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. In the second Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. There are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Zr–O bond distances ranging from 2.15–2.17 Å. In the second Zr3+ site, Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Zr–O bond distances ranging from 2.16–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Zr3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Zr3+ atoms.
DOI: 10.17188/1300322
title: Materials Data on Ba3Ga4O9 by Materials Project

description: Ba3Ga4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.80 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Ga3+ atoms to form distorted OBa2Ga2 trigonal pyramids that share corners with two equivalent OBa3Ga tetrahedra, corners with three equivalent OBa2Ga2 trigonal pyramids, and an edgeedge with one OBa2Ga2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OBa3Ga tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded to two Ba2+ and two Ga3+ atoms to form distorted OBa2Ga2 trigonal pyramids that share corners with three equivalent OBa2Ga2 trigonal pyramids and an edgeedge with one OBa3Ga tetrahedra.