cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299744
title: Materials Data on LiMnAlO4 by Materials Project

description: LiAlMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent AlO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Al–O bond distances ranging from 1.84–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn4+ and three equivalent Al3+ atoms to form OMnAl3 trigonal pyramids that share a cornercorner with one OLi2Mn2Al trigonal bipyramid, corners with two equivalent OMnAl3 trigonal pyramids, edges with two equivalent OLi2Mn2Al trigonal bipyramids, and edges with two equivalent OMnAl3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Al3+ atom to form distorted OLi2Mn2Al trigonal bipyramids that share a cornercorner with one OMnAl3 trigonal pyramid, edges with two equivalent OLi2Mn2Al trigonal bipyramids, and edges with two equivalent OMnAl3 trigonal pyramids.
DOI: 10.17188/1299745
title: Materials Data on LiMnAlO4 by Materials Project

description: LiAlMnO4 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 AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is two shorter (1.77 Å) and two longer (1.83 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Al3+ atom.
DOI: 10.17188/1299747
title: Materials Data on V2(SO4)3 by Materials Project

description: V2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.06 Å. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom.
DOI: 10.17188/1299749
title: Materials Data on Li2CrO2 (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: 10.17188/1299750
title: Materials Data on BaLaBr5 by Materials Project

description: BaLaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (3.31 Å) and two longer (3.39 Å) Ba–Br bond lengths. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–3.28 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.
DOI: 10.17188/1299752
title: Materials Data on K2LiFeO3 (SG:67) 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: 10.17188/1299753
title: Materials Data on Mg(NiO2)2 (SG:141) 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: 10.17188/1299754
title: Materials Data on NiSnO3 (SG:148) 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: 10.17188/1299755
title: Materials Data on Li6Ti2O7 by Materials Project

description: Li6Ti2O7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with seven LiO5 trigonal bipyramids, edges with three equivalent TiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with six LiO5 trigonal bipyramids, edges with four equivalent TiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with ten LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi5Ti octahedra and edges with ten OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with nine OLi4Ti2 octahedra, edges with seven OLi4Ti2 octahedra, and a faceface with one OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 4–47°. In the third O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of corner, edge, and face-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 3–51°.
DOI: 10.17188/1299756
title: Materials Data on Ca(AlSi)2 by Materials Project

description: CaAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Si4- atoms to form CaSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent CaSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Ca–Si bond lengths are 3.04 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent CaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent CaSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.52 Å) and one longer (2.60 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Ca2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiCa3Al4 pentagonal bipyramids.
DOI: 10.17188/1299757
title: Materials Data on Li2AlNiO4 by Materials Project

description: Li2NiAlO4 is beta beryllia-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 equivalent NiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent NiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 1.86–1.88 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. 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 to two Li1+, one Ni3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlNi trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra.
DOI: 10.17188/1299758
title: Materials Data on SbPO4 by Materials Project

description: SbPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sb3+ is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with four equivalent SbO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.17–2.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 pentagonal pyramids and an edgeedge with one SbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom.
DOI: 10.17188/1299759
title: Materials Data on Li3B2SbO6 by Materials Project

description: Li3B2SbO6 crystallizes in the triclinic P-1 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 four LiO4 tetrahedra, a cornercorner with one SbO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the second 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 1.93–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent SbO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.46 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. Sb3+ is bonded to four O2- atoms to form distorted SbO4 trigonal pyramids that share corners with six LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one B3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sb3+ atom. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3B tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form corner-sharing OLi3B tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one B3+, and one Sb3+ atom.
DOI: 10.17188/1299760
title: Materials Data on Li4V2(PO4)3 by Materials Project

description: Li4V2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.71 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent VO6 octahedra. All Li–O bond lengths are 2.22 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.70 Å. V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is two shorter (1.53 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 3-coordinate geometry to one Li1+, one V+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom.
DOI: 10.17188/1299762
title: Materials Data on BaLaBr5 by Materials Project

description: BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.17–3.53 Å. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.08–3.18 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom.
DOI: 10.17188/1299763
title: Materials Data on Sm2WO6 by Materials Project

description: Sm2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.65 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent SmO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sm–O bond distances ranging from 2.37–2.46 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent SmO7 hexagonal pyramids and edges with two equivalent SmO7 hexagonal pyramids. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three Sm3+ and one W6+ atom to form distorted corner-sharing OSm3W tetrahedra.
DOI: 10.17188/1299764
title: Materials Data on Rb6Ti2O7 by Materials Project

description: Rb6Ti2O7 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.22 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 2.92–3.16 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 2.85–3.16 Å. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Ti4+ atom.