cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300374
title: Materials Data on Sr3(AsO4)2 by Materials Project

description: Sr3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, an edgeedge with one SrO6 octahedra, and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.43–2.52 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form SrO5 trigonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with five AsO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, and an edgeedge with one SrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 66–76°. There are a spread of Sr–O bond distances ranging from 2.35–2.52 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four AsO4 tetrahedra, corners with two equivalent SrO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.45–2.78 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SrO6 octahedra and corners with five SrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO5 trigonal bipyramids, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom.
DOI: 10.17188/1300375
title: Materials Data on Na4Co2P(CO4)4 by Materials Project

description: Na4Co2P(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.11 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. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co+3.50+, and one C4+ atom.
DOI: 10.17188/1300376
title: Materials Data on Li(CoO2)2 (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: 10.17188/1300377
title: Materials Data on Li3Ti(CoO3)2 by Materials Project

description: Li3Ti(CoO3)2 is Caswellsilverite-derived structured and 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 two equivalent CoO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.09 Å) and four longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is two shorter (1.95 Å) and four longer (2.01 Å) Ti–O bond length. Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.97–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Ti4+, and two equivalent Co+2.50+ atoms to form a mixture of edge and corner-sharing OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co+2.50+ atom to form a mixture of edge and corner-sharing OLi3Ti2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1300378
title: Materials Data on Li4MnCr5O12 (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: 10.17188/1300379
title: Materials Data on Hg2W2O7 (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: 10.17188/1300380
title: Materials Data on Li5Mn3(SnO5)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: 10.17188/1300381
title: Materials Data on Li5Ti2Ni3O10 by Materials Project

description: Li5Ti2Ni3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li5Ti2Ni3O10 sheet oriented in the (1, -1, 2) direction. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.49–2.21 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.52–2.24 Å. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (2.13 Å) Li–O bond length. Ti4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.44–1.94 Å. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded in a 2-coordinate geometry to four O2- atoms. There is two shorter (1.59 Å) and two longer (2.13 Å) Ni–O bond length. In the second Ni+2.33+ site, Ni+2.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.54 Å) Ni–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Ti4+, and one Ni+2.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Ni+2.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ni+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom.
DOI: 10.17188/1300382
title: Materials Data on Li17(CoO4)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: 10.17188/1300383
title: Materials Data on Li9(CoO4)2 (SG:10) 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: 10.17188/1300384
title: Materials Data on Li19(CoO4)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: 10.17188/1300385
title: Materials Data on Li4TiCrO6 (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: 10.17188/1300386
title: Materials Data on LiMnB2O5 (SG:14) 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: 10.17188/1300387
title: Materials Data on Na4Li3(FeO4)2 (SG:7) 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: 10.17188/1300388
title: Materials Data on Li4Mn5Co3O16 (SG:8) 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: 10.17188/1300389
title: Materials Data on Li5Mn2Ni3O10 (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: 10.17188/1300390
title: Materials Data on CsLa3O5 by Materials Project

description: CsLa3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.34–3.55 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.88 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of La–O bond distances ranging from 2.33–2.70 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of La–O bond distances ranging from 2.34–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six La3+ atoms to form edge-sharing OLa6 octahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three La3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three La3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three La3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three La3+ atoms.
DOI: 10.17188/1300391
title: Materials Data on Y2TeO6 by Materials Project

description: Y2TeO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.54 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.56 Å. Te6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OY3Te tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te6+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form distorted corner-sharing OY3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te6+ atom.
DOI: 10.17188/1300392
title: Materials Data on La2P4O13 by Materials Project

description: La2P4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, edges with two equivalent LaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. 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 equivalent LaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.
DOI: 10.17188/1300393
title: Materials Data on Ta3AgO8 by Materials Project

description: Ta3AgO8 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 29–50°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.35 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.87–2.38 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.
DOI: 10.17188/1300395
title: Materials Data on CoTeO4 (SG:10) 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: 10.17188/1300396
title: Materials Data on Na2Ge2O5 by Materials Project

description: Na2Ge2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four equivalent NaO5 square pyramids, corners with four GeO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with three GeO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Ge–O bond distances ranging from 1.71–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded to four Na1+ and one Ge4+ atom to form distorted corner-sharing ONa4Ge trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Ge4+ atoms.