cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290629
title: Materials Data on ThSb2 by Materials Project

description: ThSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Th–Sb bond distances ranging from 3.22–3.37 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å. In the second Sb2- site, Sb2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SbTh5 trigonal bipyramids.
DOI: 10.17188/1290630
title: Materials Data on K3GePCO7 by Materials Project

description: K3GeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.85 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one KO7 pentagonal bipyramid. There are a spread of K–O bond distances ranging from 2.69–3.01 Å. Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 2.18–2.65 Å. C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent KO7 pentagonal bipyramids and edges with two equivalent KO7 pentagonal bipyramids. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ge4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Ge4+, and one P5+ atom.
DOI: 10.17188/1290631
title: Materials Data on TePHO5 by Materials Project

description: PHTeO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PHTeO5 sheet oriented in the (1, 0, 1) direction. P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.10 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.12 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.78 Å) and two longer (2.80 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.32 Å) Te–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1290632
title: Materials Data on Sr3Ta4(O6F)2 by Materials Project

description: Sr3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form distorted SrO6F2 hexagonal bipyramids that share edges with four equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are two shorter (2.70 Å) and four longer (2.73 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.33 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Ta–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Ta5+ atoms. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1290633
title: Materials Data on Li4TiS4 by Materials Project

description: Li4TiS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.45 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.60 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with sixteen LiS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom.
DOI: 10.17188/1290634
title: Materials Data on Rb3ErO3 by Materials Project

description: Rb3ErO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with five equivalent ErO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.85–3.10 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.48 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.21 Å. Er3+ is bonded to four O2- atoms to form ErO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one ErO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.10–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Er3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom.
DOI: 10.17188/1290636
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three equivalent BiO5 square pyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, edges with two equivalent BiO5 square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1290637
title: Materials Data on LiAgF3 by Materials Project

description: LiAgF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–F bond distances ranging from 2.05–2.21 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Li–F bond distances ranging from 2.05–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.66 Å. In the second Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.66 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Ag2+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Ag2+ atoms. In the sixth F1- site, F1- is bonded to two Li1+ and two Ag2+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids.
DOI: 10.17188/1290638
title: Materials Data on MgCu2(SiO3)4 by Materials Project

description: MgCu2(SiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. 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 MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. 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 MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one Si4+ atom. 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 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1290639
title: Materials Data on Ca4Zr3TaO12 by Materials Project

description: Ca4Zr3TaO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. There are three inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are two shorter (2.11 Å) and four longer (2.16 Å) Zr–O bond lengths. In the third Zr+3.67+ site, Zr+3.67+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Zr–O bond distances ranging from 2.11–2.16 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Zr+3.67+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr+3.67+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr+3.67+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded to two Ca2+, one Zr+3.67+, and one Ta5+ atom to form distorted corner-sharing OCa2ZrTa tetrahedra.
DOI: 10.17188/1290640
title: Materials Data on LuAlO3 by Materials Project

description: LuAlO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.60 Å. In the second Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.59 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al tetrahedra.
DOI: 10.17188/1290641
title: Materials Data on TbNbO4 by Materials Project

description: TbNbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.84 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Tb3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three equivalent Tb3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OTb3Nb tetrahedra.
DOI: 10.17188/1290642
title: Materials Data on LiBSbO3 by Materials Project

description: LiBSbO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiBSbO3 sheet oriented in the (0, 0, 1) direction. Li is bonded to four O atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Sb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one B, and one Sb atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one B, and one Sb atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one B, and one Sb atom.
DOI: 10.17188/1290643
title: Materials Data on Sr2LiNb3O10 by Materials Project

description: LiSr2Nb3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.09 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1290644
title: Materials Data on LiLa4Ti3O12 by Materials Project

description: LiLa4Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.10 Å) and four longer (2.13 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti+3.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti+3.67+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two La3+, and one Ti+3.67+ atom.