cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308274
title: Materials Data on Mn6OF11 by Materials Project

description: Mn6OF11 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mn–F bond lengths. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are five shorter (2.15 Å) and one longer (2.16 Å) Mn–F bond lengths. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. The Mn–O bond length is 1.93 Å. There are one shorter (2.09 Å) and four longer (2.15 Å) Mn–F bond lengths. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. Both Mn–O bond lengths are 2.03 Å. All Mn–F bond lengths are 2.18 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–F bond distances ranging from 2.14–2.16 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.
DOI: 10.17188/1308277
title: Materials Data on Li2Mn2(SiO3)3 by Materials Project

description: Li2Mn2(SiO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.92 Å) Li–O bond length. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with four equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom.
DOI: 10.17188/1308282
title: Materials Data on Li17Ag12F29 by Materials Project

description: Li17Ag12F29 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Li–F bond lengths are 1.79 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent AgF6 pentagonal pyramids and corners with three equivalent LiF4 tetrahedra. There is three shorter (1.84 Å) and one longer (2.11 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 tetrahedra and edges with three equivalent AgF6 pentagonal pyramids. There is one shorter (1.80 Å) and three longer (1.86 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and edges with six equivalent AgF6 pentagonal pyramids. All Li–F bond lengths are 1.83 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Li–F bond lengths are 1.78 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six F1- atoms to form distorted AgF6 pentagonal pyramids that share corners with four equivalent AgF6 pentagonal pyramids, corners with two equivalent LiF4 tetrahedra, and edges with three LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.47–2.54 Å. In the second Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.70 Å) and four longer (2.80 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and three equivalent Ag1+ atoms to form distorted edge-sharing FLi2Ag3 trigonal bipyramids.
DOI: 10.17188/1308285
title: Materials Data on LiMn4(PO4)3 by Materials Project

description: LiMn4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.62–2.74 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.24 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.73 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one LiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids and an edgeedge with one LiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 pentagonal pyramids and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded to three Mn2+ and one P5+ atom to form edge-sharing OMn3P tetrahedra. In the ninth O2- site, O2- is bonded to three Mn2+ and one P5+ atom to form distorted edge-sharing OMn3P tetrahedra.
DOI: 10.17188/1308290
title: Materials Data on Li2FeF4 by Materials Project

description: Li2FeF4 crystallizes in the monoclinic P2_1 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 six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–F bond distances ranging from 2.02–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted FLi3Fe trigonal pyramids that share corners with eight FLi3Fe trigonal pyramids and edges with two FLi2Fe2 trigonal pyramids. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids.
DOI: 10.17188/1308296
title: Materials Data on Ta2CrNO5 by Materials Project

description: Ta2CrNO5 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four equivalent TaNO5 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaNO5 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Ta–N bond length is 1.95 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.11 Å. Cr3+ is bonded to one N3- and five O2- atoms to form CrNO5 octahedra that share corners with eight equivalent TaNO5 octahedra and edges with two equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Cr–N bond length is 2.04 Å. There are four shorter (2.05 Å) and one longer (2.06 Å) Cr–O bond lengths. N3- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom.
DOI: 10.17188/1308297
title: Materials Data on MnFe2(PO4)3 by Materials Project

description: MnFe2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.18 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.10 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1308299
title: Materials Data on LiCoOF2 by Materials Project

description: LiCoOF2 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with nine CoO2F4 octahedra, edges with three equivalent LiO2F4 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are one shorter (2.05 Å) and one longer (2.24 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.00–2.34 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with nine CoO2F4 octahedra, edges with three equivalent LiO2F4 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (2.07 Å) and one longer (2.24 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.30 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with nine LiO2F4 octahedra, edges with three equivalent CoO2F4 octahedra, and a faceface with one LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There is one shorter (1.77 Å) and one longer (2.00 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.99–2.16 Å. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with nine LiO2F4 octahedra, edges with three equivalent CoO2F4 octahedra, and a faceface with one LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There is one shorter (1.78 Å) and one longer (2.00 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.00–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two Co3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Co3+ atoms to form distorted edge-sharing FLi2Co2 trigonal pyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Co3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two Co3+ atoms.
DOI: 10.17188/1308302
title: Materials Data on Mn6O7F5 (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: 10.17188/1308303
title: Materials Data on VO2 by Materials Project

description: VO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.84–2.28 Å. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.30 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the ninth O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.
DOI: 10.17188/1308304
title: Materials Data on Na7V2O6 by Materials Project

description: Na7V2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. V+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom to form a mixture of distorted face, edge, and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 50–55°. In the second O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 40–55°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V+2.50+ atom.
DOI: 10.17188/1308305
title: Materials Data on Fe2Sb(PO4)3 by Materials Project

description: Fe2Sb(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. Sb3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom.