cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306977
title: Materials Data on Fe5(O4F)2 by Materials Project

description: Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. The Fe–F bond length is 2.12 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. The Fe–F bond length is 2.06 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.92 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.03 Å) and one longer (2.05 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. The Fe–F bond length is 2.07 Å. In the fifth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.13 Å. In the sixth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight equivalent FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is four shorter (1.96 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.13 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1306979
title: Materials Data on Li2MnP4H3O14 by Materials Project

description: Li2MnP4H3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.75 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.62 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 MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom.
DOI: 10.17188/1306980
title: Materials Data on Li2VP4(HO2)8 (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: 10.17188/1306985
title: Materials Data on LiCr4(PO4)3 by Materials Project

description: LiCr4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.43–2.83 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.71 Å. In the second Cr2+ site, Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.23 Å. In the third Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent CrO5 square pyramids. There are a spread of Cr–O bond distances ranging from 2.12–2.22 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 corners with four equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids. All P–O bond lengths are 1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Cr2+ and one P5+ atom to form edge-sharing OCr3P tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to three Cr2+ and one P5+ atom to form edge-sharing OCr3P tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Cr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom.
DOI: 10.17188/1306987
title: Materials Data on Gd2Zr2O7 by Materials Project

description: Gd2Zr2O7 crystallizes in the monoclinic P2_1/c 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 2.26–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.47 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.02–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one ZrO6 pentagonal pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three Zr4+ atoms to form distorted OGdZr3 trigonal pyramids that share corners with two equivalent OGd3Zr tetrahedra, a cornercorner with one OGd3Zr trigonal pyramid, and edges with two OGdZr3 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form distorted OGd3Zr tetrahedra that share corners with two equivalent OGd3Zr tetrahedra, corners with five OGdZr3 trigonal pyramids, and an edgeedge with one OGd3Zr trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Gd3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form distorted OGd3Zr trigonal pyramids that share corners with three equivalent OGd3Zr tetrahedra, a cornercorner with one OGdZr3 trigonal pyramid, an edgeedge with one OGd3Zr tetrahedra, and edges with two OGdZr3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Gd3+ and two Zr4+ atoms.
DOI: 10.17188/1306988
title: Materials Data on Na6B4Sb2SO16 by Materials Project

description: Na6B4Sb2SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–83°. There are a spread of Na–O bond distances ranging from 2.44–2.49 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sb4+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share edges with six equivalent NaO6 octahedra. All Sb–O bond lengths are 2.16 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Sb4+ atom.
DOI: 10.17188/1306991
title: Materials Data on La(ClO4)3 by Materials Project

description: La(ClO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.50–2.60 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1306992
title: Materials Data on Sm3Al5O12 by Materials Project

description: Sm3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.52 Å) Sm–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Al–O bond lengths are 1.79 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Al3+ atoms.
DOI: 10.17188/1306993
title: Materials Data on Cu3OF5 (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: 10.17188/1306995
title: Materials Data on YbHfO3 by Materials Project

description: YbHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.81 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.08 Å) and four longer (2.09 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb2+ and two equivalent Hf4+ atoms to form distorted corner-sharing OYb2Hf2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1306998
title: Materials Data on Cd(BO2)2 by Materials Project

description: Cd(BO2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.72 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.49 Å. In the third Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.82 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms.
DOI: 10.17188/1306999
title: Materials Data on SrCa2I6 by Materials Project

description: SrCa2I6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (3.29 Å) and four longer (3.31 Å) Sr–I bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ca–I bond distances ranging from 3.14–3.19 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ca–I bond distances ranging from 3.16–3.18 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms.
DOI: 10.17188/1307000
title: Materials Data on Al2(SeO4)3 by Materials Project

description: Al2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There is two shorter (1.64 Å) and two longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Se–O bond distances ranging from 1.65–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom.
DOI: 10.17188/1307001
title: Materials Data on Na6B4Sb2PO16 by Materials Project

description: Na6B4Sb2PO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.55 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.08 Å. P4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one P4+ atom to form distorted edge-sharing ONa3P trigonal pyramids.
DOI: 10.17188/1307002
title: Materials Data on HfCo3B2 by Materials Project

description: HfCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Hf–Co bond lengths are 2.85 Å. All Hf–B bond lengths are 2.78 Å. Co is bonded in a distorted square co-planar geometry to four equivalent Hf and four equivalent B atoms. All Co–B bond lengths are 2.07 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Co atoms.
DOI: 10.17188/1307003
title: Materials Data on Li6Cu2C4SO16 by Materials Project

description: Li6Cu2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–77°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share edges with six equivalent LiO6 octahedra. All Cu–O bond lengths are 2.11 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one S6+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one C4+ atom.