cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1263292
title: Materials Data on KMo3Br7 by Materials Project

description: KMo3Br7 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Br1- atoms to form KBr6 octahedra that share corners with six MoBr5 square pyramids. There are a spread of K–Br bond distances ranging from 3.38–3.50 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.63 Å) K–Br bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.63 Å) K–Br bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.61–2.63 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.66 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Mo2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo2+ atom. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo2+ atom.
DOI: 10.17188/1263294
title: Materials Data on UBN by Materials Project

description: UBN crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UBN sheets oriented in the (0, 1, 0) direction. U6+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing UN5 square pyramids. There are one shorter (2.37 Å) and four longer (2.44 Å) U–N bond lengths. B3- is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.52 Å. N3- is bonded in a distorted single-bond geometry to five equivalent U6+ and one B3- atom.
DOI: 10.17188/1263304
title: Materials Data on Zr6NCl15 by Materials Project

description: Zr6NCl15 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zr3+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. The Zr–N bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.65 Å. N3- is bonded in an octahedral geometry to six equivalent Zr3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms.
DOI: 10.17188/1263306
title: Materials Data on Sr(ReO3)3 by Materials Project

description: Sr(ReO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. There are four inequivalent Re+5.33+ sites. In the first Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Re–O bond distances ranging from 1.92–2.00 Å. In the second Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.89–2.01 Å. In the third Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.91–2.04 Å. In the fourth Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.90–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Re+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Re+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Re+5.33+ atoms.
DOI: 10.17188/1263308
title: Materials Data on Ca13Y6F43 by Materials Project

description: Ca13Y6F43 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.93 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.57 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.46 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.48 Å. In the fifth Ca site, Ca is bonded in a distorted q6 geometry to nine F atoms. There are six shorter (2.48 Å) and three longer (2.54 Å) Ca–F bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Y–F bond distances ranging from 2.26–2.40 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Y–F bond distances ranging from 2.23–2.48 Å. There are fifteen inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Ca and two Y atoms. In the second F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the third F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fourth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fifth F site, F is bonded in a 3-coordinate geometry to one Ca and two Y atoms. In the sixth F site, F is bonded to four Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the seventh F site, F is bonded to four Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the ninth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the tenth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the eleventh F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the twelfth F site, F is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Y atoms. In the thirteenth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fourteenth F site, F is bonded in a 4-coordinate geometry to two Ca and two equivalent Y atoms. In the fifteenth F site, F is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms.
DOI: 10.17188/1263310
title: Materials Data on Ca3(BN2)2 by Materials Project

description: Ca3B2N4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form face-sharing CaN6 octahedra. There are three shorter (2.34 Å) and three longer (2.41 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.58 Å) and two longer (2.66 Å) Ca–N bond lengths. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ca–N bond distances ranging from 2.42–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.43 Å) and four longer (2.73 Å) Ca–N bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are four shorter (2.62 Å) and two longer (2.70 Å) Ca–N bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom.
DOI: 10.17188/1263313
title: Materials Data on Ta16(Cu3O16)3 by Materials Project

description: Ta16(Cu3O16)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are five inequivalent Cu+1.78+ sites. In the first Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Cu–O bond lengths. In the third Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. In the fourth Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the fifth Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu+1.78+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cu+1.78+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu+1.78+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu+1.78+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu+1.78+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu+1.78+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1263314
title: Materials Data on Ge(PbS2)2 by Materials Project

description: Pb2GeS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.59 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent GeS4 tetrahedra and edges with two equivalent GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.98–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.58 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one PbS6 pentagonal pyramid and an edgeedge with one PbS6 pentagonal pyramid. There are a spread of Ge–S bond distances ranging from 2.23–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Ge4+ atom.
DOI: 10.17188/1263315
title: Materials Data on Ga4GeS4 by Materials Project

description: Ga4GeS4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to one Ge and three equivalent S atoms to form distorted corner-sharing GaGeS3 tetrahedra. The Ga–Ge bond length is 2.48 Å. All Ga–S bond lengths are 2.39 Å. In the second Ga site, Ga is bonded to one Ge and three S atoms to form distorted corner-sharing GaGeS3 tetrahedra. The Ga–Ge bond length is 2.52 Å. There are two shorter (2.34 Å) and one longer (2.37 Å) Ga–S bond lengths. Ge is bonded in a tetrahedral geometry to four Ga atoms. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent Ga atoms. In the second S site, S is bonded in a trigonal non-coplanar geometry to three Ga atoms.
DOI: 10.17188/1263316
title: Materials Data on HoCo3B2 by Materials Project

description: HoCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ho–B bond lengths are 2.88 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.09 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ho3+ and six equivalent Co1+ atoms.
DOI: 10.17188/1263324
title: Materials Data on Li2UBr6 by Materials Project

description: Li2UBr6 is trigonal omega-derived structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of six Li2UBr6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All Li–Br bond lengths are 2.80 Å. U4+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with six equivalent LiBr6 octahedra. All U–Br bond lengths are 2.79 Å. Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.
DOI: 10.17188/1263339
title: Materials Data on Nd6F17 by Materials Project

description: Nd6F17 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are six inequivalent Nd+2.83+ sites. In the first Nd+2.83+ site, Nd+2.83+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.60 Å. In the second Nd+2.83+ site, Nd+2.83+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.58 Å. In the third Nd+2.83+ site, Nd+2.83+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.63 Å. In the fourth Nd+2.83+ site, Nd+2.83+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.57 Å. In the fifth Nd+2.83+ site, Nd+2.83+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.61 Å. In the sixth Nd+2.83+ site, Nd+2.83+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.59 Å. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Nd+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Nd+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Nd+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd+2.83+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd+2.83+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd+2.83+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Nd+2.83+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Nd+2.83+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Nd+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd+2.83+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd+2.83+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd+2.83+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd+2.83+ atoms.
DOI: 10.17188/1263348
title: Materials Data on MnCoSb by Materials Project

description: CoMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 10-coordinate geometry to four equivalent Co1+ and six equivalent Sb3- atoms. All Mn–Co bond lengths are 2.52 Å. All Mn–Sb bond lengths are 2.91 Å. Co1+ is bonded in a distorted body-centered cubic geometry to four equivalent Mn2+ and four equivalent Sb3- atoms. All Co–Sb bond lengths are 2.52 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mn2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1263350
title: Materials Data on Li4Ti7O16 by Materials Project

description: Li4Ti7O16 crystallizes in the orthorhombic Pnnm 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 eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There is four shorter (1.96 Å) and two longer (2.03 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms.