cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300980
title: Materials Data on Li4Fe3O8 by Materials Project

description: Li4Fe3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent O atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent FeO6 octahedra. All Li–O bond lengths are 2.03 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are two shorter (2.06 Å) and four longer (2.24 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are four shorter (1.93 Å) and two longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Li and three equivalent Fe atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve equivalent OLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to three Li and two equivalent Fe atoms to form OLi3Fe2 square pyramids that share corners with nine equivalent OLi3Fe2 square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi3Fe2 square pyramids.
DOI: 10.17188/1300981
title: Materials Data on Li3MnV4O12 (SG:1) 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: 10.17188/1300982
title: Materials Data on MnCo(PO4)2 by Materials Project

description: MnCo(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.99 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Mn–O bond length. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.03 Å) Mn–O bond length. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one CoO6 octahedra. There are three shorter (2.11 Å) and three longer (2.16 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.95 Å) and three longer (2.08 Å) Co–O bond lengths. In the third Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.17 Å) Co–O bond lengths. 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 CoO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.
DOI: 10.17188/1300983
title: Materials Data on Mn3NbO8 (SG:186) 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: 10.17188/1300984
title: Materials Data on Li6NiO4 (SG:59) 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: 10.17188/1300985
title: Materials Data on Na2Fe2C4SO16 by Materials Project

description: Na2Fe2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.49 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one S atom.
DOI: 10.17188/1300987
title: Materials Data on FeCo5O12 (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: 10.17188/1300988
title: Materials Data on LiFeO2 (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: 10.17188/1300990
title: Materials Data on Li4MnCu3O8 (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: 10.17188/1300991
title: Materials Data on Li4Y3FeO8 (SG:21) 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: 10.17188/1300992
title: Materials Data on Li4Y3CrO8 (SG:21) 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: 10.17188/1300993
title: Materials Data on TmSi2 by Materials Project

description: TmSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing TmSi12 cuboctahedra. All Tm–Si bond lengths are 3.05 Å. Si is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Si atoms. All Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1300994
title: Materials Data on Ce2Ga10Ni by Materials Project

description: Ce2NiGa10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.23–3.56 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.52 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.41 Å) and four longer (2.59 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form a mixture of distorted corner and face-sharing GaCe4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.07 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and three Ga atoms. There are one shorter (2.58 Å) and two longer (2.61 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms.
DOI: 10.17188/1300995
title: Materials Data on FeP2WO8 (SG:11) 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: 10.17188/1300996
title: Materials Data on Mn3Cu(PO4)4 (SG: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: 10.17188/1300997
title: Materials Data on CrCu3(PO4)4 (SG: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: 10.17188/1300998
title: Materials Data on Li5Co7O12 (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: 10.17188/1300999
title: Materials Data on Li3Co3TeO8 by Materials Project

description: Li3Co3TeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are four shorter (2.16 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are two shorter (1.92 Å) and four longer (2.15 Å) Co–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with six LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi2Co2Te square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Co3+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with nine OLi2Co2Te square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four OLi2Co2Te square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Co3+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with nine OLi2Co2Te square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four equivalent OLi2Co2Te square pyramids.
DOI: 10.17188/1301000
title: Materials Data on Li3V4NiO12 (SG:1) 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: 10.17188/1301001
title: Materials Data on Li2V3SbO8 (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: 10.17188/1301002
title: Materials Data on Li2Cr3CoO8 (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: 10.17188/1301003
title: Materials Data on Li4Cr5WO12 (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: 10.17188/1301004
title: Materials Data on Li3Nb4NiO12 (SG:1) 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: 10.17188/1301005
title: Materials Data on LiFePO4 (SG:82) 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: 10.17188/1301006
title: Materials Data on V3Sb(PO4)6 (SG:146) 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: 10.17188/1301007
title: Materials Data on NbCo3(PO4)4 (SG: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: 10.17188/1301008
title: Materials Data on Ba3La2Cl12 by Materials Project

description: Ba3La2Cl12 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 1-coordinate geometry to five Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.56–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.78–3.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.79–3.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.30–2.89 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 1.88–2.91 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom.
DOI: 10.17188/1301010
title: Materials Data on Ba5La2Cl16 by Materials Project

description: Ba5La2Cl16 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Cl1- atoms to form distorted BaCl8 hexagonal bipyramids that share corners with two equivalent LaCl6 octahedra and edges with two equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ba–Cl bond distances ranging from 3.22–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.71 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.06 Å) and four longer (3.51 Å) Ba–Cl bond lengths. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent BaCl8 hexagonal bipyramids and edges with two equivalent BaCl8 hexagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.75–2.82 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom.
DOI: 10.17188/1301011
title: Materials Data on LiMnO2 (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: 10.17188/1301012
title: Materials Data on Sr2LaI7 by Materials Project

description: Sr2LaI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Sr–I bond distances ranging from 3.44–3.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.42–3.91 Å. La3+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of La–I bond distances ranging from 3.17–3.36 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the sixth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of corner and edge-sharing ISr3La tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra.