cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1303047
title: Materials Data on FeCu3(PO4)4 by Materials Project

description: FeCu3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.25 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.89 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Cu–O bond length. There are four 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 FeO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 pentagonal pyramid and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom.
DOI: 10.17188/1303049
title: Materials Data on FeCo(PO4)2 by Materials Project

description: FeCo(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.90–2.27 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 CoO6 octahedra, corners with three equivalent FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom.
DOI: 10.17188/1303050
title: Materials Data on Na3CoO3 by Materials Project

description: Na3CoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the second 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 2.42–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.63 Å. Co3+ is bonded to four O2- atoms to form edge-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five Na1+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom.
DOI: 10.17188/1303051
title: Materials Data on LiV(Si2O5)3 by Materials Project

description: LiV(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Li–O bond lengths. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.95 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one Si4+ atom.
DOI: 10.17188/1303052
title: Materials Data on Li2Cr(Si2O5)3 by Materials Project

description: Li2Cr(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.95 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There is four shorter (1.93 Å) and two longer (1.96 Å) Cr–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr4+, and one Si4+ atom.
DOI: 10.17188/1303053
title: Materials Data on Li2Fe(Si2O5)3 by Materials Project

description: Li2Fe(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in an L-shaped geometry to two equivalent O atoms. Both Li–O bond lengths are 1.93 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. All Li–O bond lengths are 1.97 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom.
DOI: 10.17188/1303057
title: Materials Data on Li2Cr3TeO8 (SG:166) 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: 10.17188/1303058
title: Materials Data on LiCuSbO4 by Materials Project

description: LiCuSbO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (1.93 Å) and two longer (2.07 Å) Cu–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cu2+, and two equivalent Sb5+ atoms.
DOI: 10.17188/1303059
title: Materials Data on Si6Bi9O26 by Materials Project

description: Si6Bi9O26 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are five inequivalent Bi+3.11+ sites. In the first Bi+3.11+ site, Bi+3.11+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.88 Å. In the second Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.54 Å. In the third Bi+3.11+ site, Bi+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.62 Å) Bi–O bond lengths. In the fourth Bi+3.11+ site, Bi+3.11+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. In the fifth Bi+3.11+ site, Bi+3.11+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi+3.11+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.11+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.11+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two Bi+3.11+ atoms.
DOI: 10.17188/1303060
title: Materials Data on Li2Mn3NiO8 by Materials Project

description: Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the trigonal R3m 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 three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (1.94 Å) and one longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.93 Å) and one longer (2.12 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Mn4+ and one Ni2+ atom to form distorted OMn3Ni trigonal pyramids that share corners with six OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Ni trigonal pyramids.
DOI: 10.17188/1303061
title: Materials Data on Li4V3O8 by Materials Project

description: Li4V3O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Li–O bond lengths are 2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.89 Å) and three longer (2.10 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Li–O bond lengths are 2.07 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share edges with four LiO6 octahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with nine equivalent OLi3V2 square pyramids, corners with three equivalent OLiV3 trigonal pyramids, and edges with three equivalent OLi3V2 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form distorted OLi3V2 square pyramids that share corners with six equivalent OLi3V2 square pyramids, corners with three equivalent OLiV3 trigonal pyramids, edges with six equivalent OLi3V2 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid.
DOI: 10.17188/1303066
title: Materials Data on Li2Ti3NiO8 by Materials Project

description: Li2NiTi3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ni–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.