cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288896
title: Materials Data on Sr3Rh2O7 by Materials Project

description: Sr3Rh2O7 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.77 Å) Sr–O bond lengths. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Rh–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Rh4+ atom to form OSr5Rh octahedra that share corners with five OSr4Rh2 octahedra and edges with eight equivalent OSr5Rh octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Rh4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Rh4+ atoms to form a mixture of distorted corner and edge-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1288897
title: Materials Data on Li3(CuO)4 by Materials Project

description: Li3(CuO)4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Li–O bond length. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+1.25+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with three equivalent OLi3Cu2 trigonal bipyramids, and edges with two equivalent OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cu+1.25+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi3Cu2 trigonal bipyramids, and edges with four equivalent OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu+1.25+ atoms.
DOI: 10.17188/1288898
title: Materials Data on Ce5Gd2O13 by Materials Project

description: Gd2Ce5O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.55 Å. In the second Gd3+ site, Gd3+ is bonded to five O2- atoms to form corner-sharing GdO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.15–2.36 Å. There are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.43 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.45 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.44 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.43 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.74 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Ce4+ atom. In the third O2- site, O2- is bonded to one Gd3+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCe4 tetrahedra and edges with three equivalent OCe3Gd tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the sixth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to one Gd3+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1288899
title: Materials Data on LiCu2F6 by Materials Project

description: LiCu2F6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Li–F bond distances ranging from 2.08–2.21 Å. Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.00 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms.
DOI: 10.17188/1288900
title: Materials Data on Li2Cu2F7 by Materials Project

description: Li2Cu2F7 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 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.35 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Li–F bond distances ranging from 1.91–2.29 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two equivalent LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–F bond distances ranging from 1.86–2.18 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra, a cornercorner with one CuF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cu–F bond distances ranging from 1.91–2.04 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Cu+2.50+ atom. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded to two equivalent Li1+ and two Cu+2.50+ atoms to form distorted edge-sharing FLi2Cu2 trigonal pyramids.
DOI: 10.17188/1288901
title: Materials Data on LiCuF2 by Materials Project

description: LiCuF2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. All Li–F bond lengths are 2.02 Å. Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.85 Å. F1- is bonded to three equivalent Li1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids.
DOI: 10.17188/1288902
title: Materials Data on Ca4Al6O13 by Materials Project

description: Ca4Al6O13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with six equivalent AlO4 tetrahedra and corners with three equivalent CaO4 trigonal pyramids. There are three shorter (2.28 Å) and one longer (2.37 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with four equivalent CaO4 trigonal pyramids. All Al–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1288904
title: Materials Data on Yb2TiO5 by Materials Project

description: Yb2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Yb–O bond distances ranging from 1.83–2.43 Å. In the second Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Yb–O bond distances ranging from 1.58–2.40 Å. In the third Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Yb–O bond distances ranging from 1.62–2.39 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Yb–O bond distances ranging from 1.82–2.39 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.58–2.15 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.21–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Yb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two Yb3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Yb3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Yb3+ atoms.
DOI: 10.17188/1288905
title: Materials Data on Sr2CuH2(SeO3)4 by Materials Project

description: Sr2CuH2(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted edge-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.04 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Se4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Se4+ atom.
DOI: 10.17188/1288906
title: Materials Data on Li2CuF4 by Materials Project

description: Li2CuF4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–F bond distances ranging from 2.07–2.12 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.94–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form a mixture of edge and corner-sharing FLi4Cu square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1288907
title: Materials Data on Ba5Bi3O11 by Materials Project

description: Ba5Bi3O11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.47 Å) and two longer (2.76 Å) Ba–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–O bond distances ranging from 2.13–2.21 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–O bond distances ranging from 2.25–2.31 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Bi4+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to five Ba2+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi4+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi4+ atom.
DOI: 10.17188/1288908
title: Materials Data on Li4CuF7 by Materials Project

description: Li4CuF7 crystallizes in the monoclinic C2/c 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 LiF4 tetrahedra that share corners with five LiF4 tetrahedra and corners with three equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.81–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF4 tetrahedra and corners with two equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–1.95 Å. Cu3+ is bonded to five F1- atoms to form CuF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.87–1.91 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.
DOI: 10.17188/1288909
title: Materials Data on Li3Ti4O8 by Materials Project

description: Li3Ti4O8 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 TiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with eight TiO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Li–O bond lengths. There are three inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ 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 six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.05 Å) and two longer (2.11 Å) Ti–O bond lengths. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the third Ti+3.25+ site, Ti+3.25+ 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 six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.05 Å) and two longer (2.10 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi2Ti4 octahedra, and edges with four OLi3Ti2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Ti+3.25+ atoms to form OLi2Ti4 octahedra that share corners with six equivalent OLi2Ti4 octahedra and edges with twelve OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi2Ti4 octahedra, and edges with four equivalent OLi2Ti3 square pyramids.
DOI: 10.17188/1288910
title: Materials Data on Li6CuF8 by Materials Project

description: Li6CuF8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–F bond lengths are 2.07 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share edges with twelve equivalent LiF6 octahedra. All Cu–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Li1+ atoms to form FLi6 octahedra that share corners with six equivalent FLi6 octahedra and edges with twelve equivalent FLi4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form FLi4Cu square pyramids that share corners with nine equivalent FLi4Cu square pyramids, edges with four equivalent FLi6 octahedra, and edges with four equivalent FLi4Cu square pyramids.