cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299956
title: Materials Data on Na3SnAsCO7 by Materials Project

description: Na3SnCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.79 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.37–2.62 Å. 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. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Sn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sn2+, and one As5+ atom.
DOI: 10.17188/1299957
title: Materials Data on Li2SiSnCO7 by Materials Project

description: Li2SnSiCO7 crystallizes in the monoclinic P2_1/m 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 2.00–2.65 Å. Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sn4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn4+, and one Si4+ atom.
DOI: 10.17188/1299958
title: Materials Data on Li8ZrO6 by Materials Project

description: Li8ZrO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZrO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZrO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.97 Å) and one longer (2.12 Å) Li–O bond lengths. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form corner-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Zr4+ atom.
DOI: 10.17188/1299959
title: Materials Data on Li5NbO5 by Materials Project

description: Li5NbO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with three equivalent NbO6 octahedra, edges with three equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.16 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with six equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Nb5+ atoms to form a mixture of corner and edge-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–19°.
DOI: 10.17188/1299962
title: Materials Data on Sr3W2O9 by Materials Project

description: Sr3W2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four WO4 tetrahedra, edges with two equivalent SrO6 octahedra, and edges with two equivalent SrO5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sr–O bond distances ranging from 2.35–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with four WO4 tetrahedra and edges with three SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.31–2.65 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with five WO4 tetrahedra, edges with two equivalent SrO6 octahedra, and an edgeedge with one SrO5 square pyramid. There are a spread of Sr–O bond distances ranging from 2.38–2.98 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five SrO6 octahedra and corners with two equivalent SrO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.80 Å) and three longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SrO6 octahedra and corners with two equivalent SrO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ atoms to form corner-sharing OSr4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom.
DOI: 10.17188/1299963
title: Materials Data on Li2BSbO4 by Materials Project

description: Li2BSbO4 is Clathrate-derived structured and 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 to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two equivalent SbO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SbO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with six LiO4 tetrahedra and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1299991
title: Materials Data on Li3Fe5O9 by Materials Project

description: Li3Fe5O9 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.90 Å) and two longer (1.93 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share corners with six OLi2Fe2 tetrahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, corners with two equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share corners with five OLi2Fe2 tetrahedra, corners with two equivalent OLi3Fe2 trigonal bipyramids, corners with three equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with five OLi2Fe2 tetrahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, a cornercorner with one OLiFe3 trigonal pyramid, and an edgeedge with one OLi2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with six OLi2Fe2 tetrahedra, corners with two equivalent OLi3Fe2 trigonal bipyramids, corners with two equivalent OLiFe3 trigonal pyramids, edges with two equivalent OLi2Fe2 tetrahedra, and edges with two equivalent OLi3Fe2 trigonal bipyramids.
DOI: 10.17188/1299992
title: Materials Data on Li4TiFe5O12 (SG:12) 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: 10.17188/1299994
title: Materials Data on CdCoO3 by Materials Project

description: CdCoO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is three shorter (1.88 Å) and three longer (1.89 Å) Co–O bond length. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.20 Å) and three longer (2.48 Å) Cd–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Co4+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1299995
title: Materials Data on Li2FeBO4 by Materials Project

description: Li2FeBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is one shorter (1.49 Å) and three longer (1.51 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra.
DOI: 10.17188/1300001
title: Materials Data on Na2LiMnPCO7 (SG:1) 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: 10.17188/1300002
title: Materials Data on V5Sb(PO4)6 by Materials Project

description: V5Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one SbO6 pentagonal pyramid. There are three shorter (2.10 Å) and three longer (2.16 Å) V–O bond lengths. In the second V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.01 Å) V–O bond length. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.22 Å. In the fourth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.98 Å) and three longer (2.13 Å) V–O bond lengths. In the fifth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.08 Å) V–O bond lengths. Sb3- is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (2.16 Å) and three longer (2.37 Å) Sb–O bond lengths. 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 four VO6 octahedra and a cornercorner with one SbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one SbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3- and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.20+, one Sb3-, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.20+ and one P5+ atom.
DOI: 10.17188/1300004
title: Materials Data on Li2CrH8Cl5O4 by Materials Project

description: Li2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–2.41 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.36 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.
DOI: 10.17188/1300006
title: Materials Data on Li2Cr2O7 by Materials Project

description: Li2Cr2O7 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 to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and edges with three LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven CrO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with seven LiO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Cr–O bond distances ranging from 1.63–1.81 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six LiO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Cr–O bond distances ranging from 1.62–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom.