cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301014
title: Materials Data on TaIn3O7 by Materials Project

description: TaIn3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ta–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.28–2.35 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form distorted OTaIn3 tetrahedra that share corners with four equivalent OIn4 tetrahedra and edges with four OTaIn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of corner and edge-sharing OIn4 tetrahedra.
DOI: 10.17188/1301015
title: Materials Data on LiTiO2 by Materials Project

description: LiTiO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma 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 LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.07 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.07 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.98–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti3+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and one longer (2.10 Å) O–Li bond lengths. The O–Ti bond length is 2.10 Å. In the third O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four Ti3+ atoms to form OLi2Ti4 octahedra that share corners with six equivalent OLi2Ti4 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.10 Å. Both O–Ti bond lengths are 2.07 Å.
DOI: 10.17188/1301016
title: Materials Data on Sr2LaI7 by Materials Project

description: Sr2LaI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.30–3.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.32–3.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.33–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two LaI6 octahedra and a faceface with one LaI6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Sr–I bond distances ranging from 3.23–3.59 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid and a faceface with one SrI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.12–3.24 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.10–3.26 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Sr2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the tenth I1- site, I1- is bonded in a T-shaped geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the twelfth I1- site, I1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom.
DOI: 10.17188/1301018
title: Materials Data on BaLaCl5 by Materials Project

description: BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.12–3.41 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 3.11–3.73 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.12 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.80–3.10 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distorted edge-sharing ClBa3La tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom.
DOI: 10.17188/1301019
title: Materials Data on YTa7O19 by Materials Project

description: YTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.41 Å) and two longer (2.64 Å) Y–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.46 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three equivalent Ta5+ atoms.
DOI: 10.17188/1301022
title: Materials Data on SbH(OF3)2 by Materials Project

description: SbH(OF3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbH(OF3)2 clusters. Sb is bonded in a distorted octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.24 Å. H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.61 Å. The H–F bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1301025
title: Materials Data on Na2BiBSO7 by Materials Project

description: Na2BBiSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.79 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.31 Å) and two longer (1.44 Å) B–O bond length. Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent BiO7 pentagonal bipyramids, corners with three equivalent SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Bi3+ atom to form distorted edge-sharing ONa2BiB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Bi3+ atom to form distorted edge-sharing ONa2BiB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Bi3+, and one S6+ atom.
DOI: 10.17188/1301026
title: Materials Data on Li2Ti2O5 by Materials Project

description: Li2Ti2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with five equivalent TiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent TiO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLi3Ti tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1301027
title: Materials Data on Li3CuSiCO7 by Materials Project

description: Li3CuSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.49 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi3C tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu3+, and one Si4+ atom to form distorted OLi2CuSi tetrahedra that share corners with four equivalent OLi2CuSi trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu3+, and one Si4+ atom to form distorted corner-sharing OLi2CuSi trigonal pyramids.
DOI: 10.17188/1301028
title: Materials Data on CdSeO4 by Materials Project

description: CdSeO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cd2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.98 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and one Se6+ atom.
DOI: 10.17188/1301029
title: Materials Data on ZrMnO3 (SG:148) 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: 10.17188/1301030
title: Materials Data on LiMnVO4 (SG:74) 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: 10.17188/1301031
title: Materials Data on Li6Ti2O7 by Materials Project

description: Li6Ti2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent TiO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent TiO6 octahedra, corners with six LiO5 square pyramids, edges with three equivalent TiO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent TiO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one TiO6 octahedra, and edges with eleven LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. In the third O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–20°.
DOI: 10.17188/1301032
title: Materials Data on Li3Mn2VO6 (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: 10.17188/1301033
title: Materials Data on Co(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: 10.17188/1301034
title: Materials Data on Li5Mn4O8 (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