cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734267
title: Materials Data on BaU2V2O12 by Materials Project

description: BaU2V2O12 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.37 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.43 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.40 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two UO7 pentagonal bipyramids, edges with two UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–1.94 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two UO7 pentagonal bipyramids, edges with two UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one U6+, and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U6+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two U6+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one V5+ atom.
DOI: 10.17188/1734268
title: Materials Data on NaCdIn2 by Materials Project

description: NaCdIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaCdIn2 ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to two equivalent In atoms. Both Na–In bond lengths are 3.17 Å. Cd is bonded in a linear geometry to two equivalent In atoms. Both Cd–In bond lengths are 2.88 Å. In is bonded in a linear geometry to one Na and one Cd atom.
DOI: 10.17188/1734269
title: Materials Data on Dy2As7Rh12 by Materials Project

description: Dy2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six equivalent Rh and six equivalent As atoms to form distorted DyAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent DyAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Dy–Rh bond lengths. All Dy–As bond lengths are 3.11 Å. In the second Dy site, Dy is bonded to six equivalent Rh and six equivalent As atoms to form distorted DyAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent DyAs6Rh6 cuboctahedra. All Dy–Rh bond lengths are 3.15 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Dy–As bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Dy and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.61 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Dy and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four DyAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one DyAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four DyAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one DyAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted octahedral geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms.
DOI: 10.17188/1734270
title: Materials Data on Li5Mn2Fe5O12 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: 10.17188/1734272
title: Materials Data on LuMgTl by Materials Project

description: MgLuTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.95 Å) Mg–Tl bond lengths. Lu is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.19 Å) and four longer (3.21 Å) Lu–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Lu atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Lu atoms.
DOI: 10.17188/1734273
title: Materials Data on Li4Ti3Mn2Cu3O16 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: 10.17188/1734274
title: Materials Data on Zr5Ga3 by Materials Project

description: Zr5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Zr–Ga bond lengths are 2.89 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.79–3.14 Å. Ga is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1734275
title: Materials Data on YMnN2 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: 10.17188/1734276
title: Materials Data on Gd2(SO4)3 by Materials Project

description: Gd2(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.81 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.18–2.58 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.58 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.58 Å. In the third S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Gd3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.25 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one O2- atom.
DOI: 10.17188/1734277
title: Materials Data on HfFeO3 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: 10.17188/1734278
title: Materials Data on ErBO3 by Materials Project

description: ErBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight O2- atoms to form ErO8 hexagonal bipyramids that share corners with two equivalent ErO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, edges with six equivalent ErO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.45 Å. In the second Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share corners with two ErO8 hexagonal bipyramids, corners with two BO4 tetrahedra, edges with six ErO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.23–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two ErO8 hexagonal bipyramids, corners with two BO4 tetrahedra, and edges with four ErO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent ErO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with four ErO8 hexagonal bipyramids. There is two shorter (1.44 Å) and two longer (1.51 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom.
DOI: 10.17188/1734279
title: Materials Data on Sr3RhF12 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: 10.17188/1734280
title: Materials Data on Fe7GeN6 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: 10.17188/1734282
title: Materials Data on VOF 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: 10.17188/1734283
title: Materials Data on LiMn3(OF3)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: 10.17188/1734284
title: Materials Data on Ca2CoO3 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: 10.17188/1734285
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1734286
title: Materials Data on LiSbS2 by Materials Project

description: LiSbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–S bond distances ranging from 2.74–2.82 Å. Sb3+ is bonded to six equivalent S2- atoms to form SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Sb–S bond distances ranging from 2.51–3.08 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°.
DOI: 10.17188/1734287
title: Materials Data on CoHCO3 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: 10.17188/1734290
title: Materials Data on Sm2Fe15Si2 by Materials Project

description: Sm2Fe15Si2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. The Sm–Si bond length is 3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2Fe8Si2 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. Both Fe–Si bond lengths are 2.73 Å. In the third Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeSm3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Si bond length is 2.56 Å. Si is bonded in a 7-coordinate geometry to one Sm, twelve Fe, and one Si atom. The Si–Si bond length is 2.55 Å.
DOI: 10.17188/1734291
title: Materials Data on MnGaIr2 by Materials Project

description: MnIr2Ga is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.65 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.64 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1734292
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eighteen equivalent MgMg8Zn4 cuboctahedra, edges with six equivalent MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg9Zn3 cuboctahedra, faces with eight equivalent MgMg8Zn4 cuboctahedra, and faces with eight equivalent ZnMg9Zn3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.15 Å. There are two shorter (3.11 Å) and two longer (3.17 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a distorted hexagonal planar geometry to six equivalent Mg and six equivalent Zn atoms. All Mg–Zn bond lengths are 2.97 Å. Zn is bonded to nine Mg and three equivalent Zn atoms to form distorted ZnMg9Zn3 cuboctahedra that share corners with twelve equivalent ZnMg9Zn3 cuboctahedra, edges with six equivalent ZnMg9Zn3 cuboctahedra, edges with twelve equivalent MgMg8Zn4 cuboctahedra, faces with four equivalent ZnMg9Zn3 cuboctahedra, and faces with twelve equivalent MgMg8Zn4 cuboctahedra. All Zn–Zn bond lengths are 2.97 Å.
DOI: 10.17188/1734293
title: Materials Data on Al(FeO2)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: 10.17188/1734294
title: Materials Data on SnPbS2 by Materials Project

description: PbSnS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbSnS2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.69–3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.71–3.55 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.60–3.03 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Pb2+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded to four equivalent Pb2+ and one Sn2+ atom to form a mixture of distorted corner and edge-sharing SSnPb4 square pyramids. In the third S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb2+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Pb2+ and four equivalent Sn2+ atoms.
DOI: 10.17188/1734295
title: Materials Data on Fe5O3F7 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: 10.17188/1734296
title: Materials Data on Mn6O5F7 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