cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291698
title: Materials Data on LiCu2F7 by Materials Project

description: LiCu2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is two shorter (1.83 Å) and one longer (1.85 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.87 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Cu–F bond distances ranging from 1.85–2.03 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Cu–F bond distances ranging from 1.87–2.02 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Cu–F bond distances ranging from 1.82–2.02 Å. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Cu–F bond distances ranging from 1.84–2.00 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cu3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Cu3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms.
DOI: 10.17188/1291699
title: Materials Data on Li2AgF5 by Materials Project

description: Li2AgF5 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 in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.74–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.42–2.03 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.38 Å) and two longer (2.02 Å) Ag–F bond length. In the second Ag3+ site, Ag3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are two shorter (1.82 Å) and two longer (2.19 Å) Ag–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms.
DOI: 10.17188/1291700
title: Materials Data on Li2AgF4 by Materials Project

description: Li2AgF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.98 Å. Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.12–2.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Ag2+ atom.
DOI: 10.17188/1291703
title: Materials Data on Li2Cu3F11 by Materials Project

description: Li2Cu3F11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.87 Å) and one longer (2.10 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.96 Å) and two longer (2.22 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.95 Å) and two longer (2.20 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are two shorter (1.86 Å) and one longer (2.14 Å) Li–F bond lengths. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Cu–F bond distances ranging from 1.85–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Cu–F bond distances ranging from 1.85–2.01 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1291706
title: Materials Data on Al10ZnO16 by Materials Project

description: ZnAl10O16 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.95 Å) and one longer (2.00 Å) Zn–O bond length. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.87 Å) and three longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.77 Å) and one longer (1.89 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.82 Å) and three longer (1.86 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.76 Å) and one longer (1.80 Å) Al–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three Al3+ atoms to form distorted OAl3Zn tetrahedra that share corners with two equivalent OAl3Zn tetrahedra, edges with two equivalent OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent Al3+ atoms.
DOI: 10.17188/1291707
title: Materials Data on Li2CuF5 by Materials Project

description: Li2CuF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.48 Å. Cu3+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–F bond distances ranging from 1.79–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms.
DOI: 10.17188/1291708
title: Materials Data on LiCu3F10 by Materials Project

description: LiCu3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted water-like geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.89 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four CuF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There is four shorter (1.84 Å) and two longer (1.91 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–F bond distances ranging from 1.87–2.42 Å. In the third Cu3+ site, Cu3+ is bonded to seven F1- atoms to form distorted CuF7 pentagonal bipyramids that share corners with two equivalent CuF6 octahedra, corners with three equivalent CuF7 pentagonal bipyramids, and an edgeedge with one CuF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–F bond distances ranging from 1.87–2.42 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu3+ atoms.
DOI: 10.17188/1291709
title: Materials Data on Li2PdO2 by Materials Project

description: Li2PdO2 is Corundum-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (1.96 Å) and two longer (2.08 Å) Li–O bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Li1+ and two equivalent Pd2+ atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–26°.
DOI: 10.17188/1291710
title: Materials Data on Li2AgF4 by Materials Project

description: Li2AgF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–84°. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–83°. There are a spread of Li–F bond distances ranging from 1.92–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–84°. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–84°. There are a spread of Li–F bond distances ranging from 1.92–2.01 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.08–2.40 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.09–2.40 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom.
DOI: 10.17188/1291711
title: Materials Data on Li2AgF3 by Materials Project

description: Li2AgF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.72 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form edge-sharing LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.94–2.02 Å. Ag1+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.59 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form edge-sharing FLi5 square pyramids. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Ag1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1291712
title: Materials Data on Li5Cu3F14 by Materials Project

description: Li5Cu3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.49 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.57 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cu–F bond lengths are 1.87 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.90 Å) and four longer (1.93 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Cu3+ atoms.
DOI: 10.17188/1291716
title: Materials Data on LiAg2F6 by Materials Project

description: LiAg2F6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.53 Å. There are two inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded in a distorted rectangular see-saw-like geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 1.98–2.63 Å. In the second Ag+2.50+ site, Ag+2.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.50 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Ag+2.50+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag+2.50+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ag+2.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ag+2.50+ atoms.