cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1309832
title: Materials Data on Li2Sn(PO3)4 by Materials Project

description: Li2Sn(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.32–2.61 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 SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1309833
title: Materials Data on KBiO3 by Materials Project

description: KBiO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.78 Å. In the second 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 2.66–3.09 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.14 Å) and four longer (2.17 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Bi5+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the seventh O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra.
DOI: 10.17188/1309835
title: Materials Data on LiCu2F6 by Materials Project

description: LiCu2F6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Li–F bond distances ranging from 1.98–2.15 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cu–F bond distances ranging from 1.95–2.04 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with six equivalent LiF6 octahedra, and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Cu–F bond distances ranging from 1.88–2.04 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.50+ atoms.
DOI: 10.17188/1309836
title: Materials Data on BiTeO4 by Materials Project

description: BiTeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.76 Å. In the second Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.71 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Te–O bond distances ranging from 1.92–2.48 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Bi2+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi2+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom.
DOI: 10.17188/1309837
title: Materials Data on Li2SnP2O7 by Materials Project

description: Li2SnP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. Sn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.35 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1309838
title: Materials Data on Li4Nb(P2O7)2 by Materials Project

description: Li4Nb(P2O7)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. Nb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.22 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb4+ and one P5+ atom.
DOI: 10.17188/1309840
title: Materials Data on Nb16Tl16O53 by Materials Project

description: Nb16Tl16O53 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Nb–O bond distances ranging from 1.96–2.11 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tl–O bond distances ranging from 2.11–2.74 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.86 Å. In the third Tl site, Tl is bonded in a 1-coordinate geometry to one O atom. The Tl–O bond length is 2.52 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb and one Tl atom. In the fourth O site, O is bonded to four Tl atoms to form corner-sharing OTl4 tetrahedra. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Nb and two Tl atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb and two equivalent Tl atoms. In the seventh O site, O is bonded to two equivalent Nb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing ONb2Tl2 tetrahedra. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb and two equivalent Tl atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the tenth O site, O is bonded to two equivalent Nb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing ONb2Tl2 tetrahedra. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded to four equivalent Tl atoms to form OTl4 tetrahedra that share corners with four equivalent OTl4 tetrahedra and edges with six ONb2Tl2 tetrahedra.
DOI: 10.17188/1309842
title: Materials Data on LiNbP2O7 by Materials Project

description: LiNbP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.22 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 three equivalent NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1309843
title: Materials Data on Li2Cu2F7 by Materials Project

description: Li2Cu2F7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to eight F1- atoms to form distorted LiF8 hexagonal bipyramids that share edges with six equivalent LiF8 hexagonal bipyramids and edges with six equivalent CuF6 octahedra. There are two shorter (2.17 Å) and six longer (2.47 Å) Li–F bond lengths. Cu+2.50+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and edges with six equivalent LiF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Cu–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu+2.50+ atoms. In the second F1- site, F1- is bonded to four equivalent Li1+ atoms to form corner-sharing FLi4 tetrahedra.
DOI: 10.17188/1309844
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.88 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.70 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.37 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.34 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Si4+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Si4+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Si4+, and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1309845
title: Materials Data on Li2Nb(PO3)5 by Materials Project

description: Li2Nb(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.51 Å. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.13–2.22 Å. There are three 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 NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1309846
title: Materials Data on Rb4H4C3O10 by Materials Project

description: Rb4C3H4O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 2.94–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (3.05 Å) and one longer (3.10 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.93–3.17 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.37 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one C4+ atom.