cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291441
title: Materials Data on Ba(PdO2)2 by Materials Project

description: Ba(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.74 Å) and four longer (2.80 Å) Ba–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Pd–O bond length. O2- is bonded to two equivalent Ba2+ and two equivalent Pd3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Pd2 tetrahedra.
DOI: 10.17188/1291442
title: Materials Data on In3Cu3O8 by Materials Project

description: Cu3In3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.56 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.21 Å) and four longer (2.23 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.21–2.24 Å. In the fourth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one In3+ atom. In the second O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the third O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of edge and corner-sharing OIn3Cu tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one In3+ atom. In the sixth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the seventh O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of edge and corner-sharing OIn3Cu tetrahedra. In the eighth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra.
DOI: 10.17188/1291444
title: Materials Data on As3H12C4S5N by Materials Project

description: N(CH3)4As3S5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and one As3S5 ribbon oriented in the (0, 1, 0) direction. In the As3S5 ribbon, there are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.31 Å. In the second As3- site, As3- is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.32 Å. In the third As3- site, As3- is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.34 Å. In the fourth As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.19–2.34 Å. In the fifth As3- site, As3- is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.33 Å. In the sixth As3- site, As3- is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.69 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As3- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As3- atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3- atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two As3- atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two As3- atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two As3- atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two As3- atoms. In the eighth S2- site, S2- is bonded in a single-bond geometry to one As3- atom. In the ninth S2- site, S2- is bonded in a water-like geometry to two As3- atoms. In the tenth S2- site, S2- is bonded in an L-shaped geometry to two equivalent As3- atoms.
DOI: 10.17188/1291445
title: Materials Data on LiBiP2O7 by Materials Project

description: LiBiP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.27–2.58 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.41 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 three equivalent LiO6 octahedra, corners with three equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1291446
title: Materials Data on LiSb(PO3)4 by Materials Project

description: LiSb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.57 Å) Li–O bond lengths. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.16–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1291447
title: Materials Data on LiBiP2O7 by Materials Project

description: LiBiP2O7 crystallizes in the monoclinic P2_1/c 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 1.84–2.64 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1291448
title: Materials Data on NbNO by Materials Project

description: NbON is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent N3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NbN4O3 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.07–2.23 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.20 Å. N3- is bonded to four equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing NNb4 tetrahedra. O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.
DOI: 10.17188/1291449
title: Materials Data on Sb4O5F2 by Materials Project

description: Sb4O5F2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Sb4O5F2 ribbon oriented in the (0, 1, 0) direction. there are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.09–2.67 Å. The Sb–F bond length is 2.63 Å. In the second Sb3+ site, Sb3+ is bonded to four O2- and one F1- atom to form distorted corner-sharing SbO4F square pyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.70 Å. The Sb–F bond length is 2.10 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.97–2.31 Å. The Sb–F bond length is 2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.32 Å. In the fifth Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.07–2.27 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.98 Å) and one longer (2.03 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.04–2.66 Å. The Sb–F bond length is 2.09 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. The Sb–F bond length is 2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1291450
title: Materials Data on H9CN5Cl2 by Materials Project

description: (CN5H9Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four CN5H9Cl clusters. In each CN5H9Cl cluster, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.20- site, N+2.20- is bonded in a trigonal non-coplanar geometry to one N+2.20- and three H1+ atoms. The N–N bond length is 1.43 Å. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. In the third N+2.20- site, N+2.20- is bonded in a water-like geometry to one N+2.20- and two H1+ atoms. The N–N bond length is 1.40 Å. Both N–H bond lengths are 1.03 Å. In the fourth N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–H bond length is 1.05 Å. In the fifth N+2.20- site, N+2.20- is bonded in a 3-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–H bond length is 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.
DOI: 10.17188/1291452
title: Materials Data on Li3Bi(PO4)2 by Materials Project

description: Li3Bi(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.68 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.77 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.31–2.43 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 three equivalent BiO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1291455
title: Materials Data on Nb5O12F by Materials Project

description: Nb5O12F crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three NbO7 pentagonal bipyramids, and edges with two NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the second Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.95–2.32 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- and one F1- atom to form NbO6F pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NbO6F pentagonal bipyramids, an edgeedge with one NbO6 octahedra, and edges with two NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Nb–O bond distances ranging from 1.95–2.26 Å. The Nb–F bond length is 2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1291457
title: Materials Data on LiCuCO3 by Materials Project

description: LiCuCO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.55 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) Li–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Cu1+, and one C4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one C4+ atom.