cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271175
title: Materials Data on KNd(PO3)4 by Materials Project

description: KNdP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.50 Å. There are two inequivalent P5+ sites. In the first 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 1.49–1.62 Å. In the second 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 1.50–1.63 Å. There are six 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 distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one P5+ atom.
DOI: 10.17188/1271176
title: Materials Data on CuAs2S8N8(OF7)4 by Materials Project

description: Cu(AsF6)2(NSF2NS(O)F2)4 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four copper molecules, eight AsF6 clusters, and sixteen NSF2NS(O)F2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each NSF2NS(O)F2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.52 Å) and one longer (1.60 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+, one O2-, and two F1- atoms to form corner-sharing SNOF2 tetrahedra. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.56 Å. In the second S2- site, S2- is bonded to two N5+ and two F1- atoms to form distorted corner-sharing SN2F2 tetrahedra. Both S–F bond lengths are 1.59 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1271200
title: Materials Data on Na2AlZnF7 by Materials Project

description: Na2ZnAlF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent AlF6 octahedra, edges with four equivalent NaF8 hexagonal bipyramids, edges with two equivalent AlF6 octahedra, and edges with four equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–F bond distances ranging from 2.25–2.74 Å. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with six NaF8 hexagonal bipyramids, edges with two equivalent ZnF6 octahedra, and edges with four equivalent AlF6 octahedra. There are four shorter (2.50 Å) and four longer (2.79 Å) Na–F bond lengths. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent AlF6 octahedra, and edges with six NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–54°. There are two shorter (2.03 Å) and four longer (2.05 Å) Zn–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent ZnF6 octahedra, and edges with six NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.82 Å) and two longer (1.86 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Zn2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1271201
title: Materials Data on Rb8AlAu3O4 by Materials Project

description: Rb8Au3AlO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three Au1- and two O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.43–3.79 Å. There are one shorter (2.75 Å) and one longer (2.79 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to two Au1- and three O2- atoms. There are one shorter (3.78 Å) and one longer (4.03 Å) Rb–Au bond lengths. There are a spread of Rb–O bond distances ranging from 2.77–3.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three Au1- and two O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.63–3.82 Å. There are one shorter (2.74 Å) and one longer (2.79 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.49–4.09 Å. There are a spread of Rb–O bond distances ranging from 2.75–2.91 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to six Au1- and one O2- atom. There are a spread of Rb–Au bond distances ranging from 3.59–4.03 Å. The Rb–O bond length is 2.68 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.87–4.02 Å. There are a spread of Rb–O bond distances ranging from 2.84–2.90 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.52–3.82 Å. There are a spread of Rb–O bond distances ranging from 2.87–3.05 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to three Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.69–4.19 Å. There are a spread of Rb–O bond distances ranging from 2.86–2.94 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to ten Rb1+ and two Au1- atoms to form a mixture of distorted edge and corner-sharing AuRb10Au2 cuboctahedra. There are one shorter (2.97 Å) and one longer (3.02 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 10-coordinate geometry to nine Rb1+ and one Au1- atom. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to eight Rb1+ and one Au1- atom. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.81 Å) and three longer (1.82 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Al3+ atom.
DOI: 10.17188/1271202
title: Materials Data on CaP4O11 by Materials Project

description: CaP4O11 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.37 Å. There are five 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 CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–21°. There is two shorter (1.48 Å) and two longer (1.65 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 CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.49 Å) and two longer (1.66 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.49 Å) and two longer (1.66 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ 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 bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1271203
title: Materials Data on LiAl(PO3)4 by Materials Project

description: LiAl(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one AlO6 octahedra. There is two shorter (1.92 Å) and two longer (2.07 Å) Li–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six 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 distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1271205
title: Materials Data on Al(PO3)3 by Materials Project

description: Al(PO3)3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.90 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 AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.50 Å) and two longer (1.60 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 AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1271206
title: Materials Data on Cs(OsO3)2 by Materials Project

description: CsOs2O6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form CsO6 octahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Cs–O bond lengths are 3.20 Å. Os+5.50+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Os+5.50+ atoms.
DOI: 10.17188/1271207
title: Materials Data on BaMnF5 (SG:19) 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: 10.17188/1271208
title: Materials Data on Ba by Materials Project

description: Ba is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Ba atoms to form a mixture of edge, face, and corner-sharing BaBa12 cuboctahedra. There are six shorter (4.48 Å) and six longer (4.49 Å) Ba–Ba bond lengths.
DOI: 10.17188/1271209
title: Materials Data on TmAu2 by Materials Project

description: TmAu2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a distorted q6 geometry to ten equivalent Au atoms. There are eight shorter (3.01 Å) and two longer (3.03 Å) Tm–Au bond lengths. Au is bonded in a 10-coordinate geometry to five equivalent Tm atoms.
DOI: 10.17188/1271210
title: Materials Data on Ce2Ti2SiO9 by Materials Project

description: Ce2Ti2SiO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.21–3.02 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.71 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.86–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ce3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1271211
title: Materials Data on NaCrF4 (SG:14) 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: 10.17188/1271212
title: Materials Data on Na2USiO6 by Materials Project

description: Na2USiO6 is Esseneite-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.99 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 66°. All Na–O bond lengths are 2.47 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent NaO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.89–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one U6+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U6+, and one Si4+ atom.
DOI: 10.17188/1271215
title: Materials Data on PNF2 by Materials Project

description: PNF2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two PNF2 ribbons oriented in the (0, 0, 1) direction. P5+ is bonded to two equivalent N3- and two equivalent F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. Both P–F bond lengths are 1.56 Å. N3- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1271216
title: Materials Data on Rb2Ga2B2O7 by Materials Project

description: Rb2Ga2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.45 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.50 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 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 is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Ga3+ atoms.