cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269928
title: Materials Data on Yb3GeO by Materials Project

description: Yb3GeO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.63 Å. Both Yb–O bond lengths are 2.35 Å. In the second Yb site, Yb is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.55 Å. Both Yb–O bond lengths are 2.35 Å. Ge is bonded to twelve Yb atoms to form distorted GeYb12 cuboctahedra that share corners with twelve equivalent GeYb12 cuboctahedra, faces with six equivalent GeYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O is bonded to six Yb atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent GeYb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–14°.
DOI: 10.17188/1269929
title: Materials Data on Gd2TiO5 by Materials Project

description: Gd2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two equivalent GdO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent GdO7 hexagonal pyramids, edges with three equivalent GdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are two shorter (2.38 Å) and five longer (2.40 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent GdO7 hexagonal pyramids, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.32–2.44 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with three equivalent GdO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent GdO7 hexagonal pyramids, and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with nine OGd3Ti tetrahedra and edges with four OGd2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form distorted OGd3Ti tetrahedra that share corners with nine OGd3Ti tetrahedra and edges with five OGd2Ti2 tetrahedra. In the third O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with fourteen OGd3Ti tetrahedra and edges with four OGd2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to two Gd3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Ti2 tetrahedra.
DOI: 10.17188/1269930
title: Materials Data on AsS(IF3)2 by Materials Project

description: AsS(IF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent As2- sites. In the first As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. In the second As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.79 Å) As–F bond length. S2- is bonded in a 5-coordinate geometry to one S2-, two I5+, and three F1- atoms. The S–S bond length is 1.86 Å. There are one shorter (2.86 Å) and one longer (3.24 Å) S–I bond lengths. There are a spread of S–F bond distances ranging from 2.98–3.32 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one S2-, one I5+, and one F1- atom. The I–I bond length is 2.63 Å. The I–F bond length is 2.89 Å. In the second I5+ site, I5+ is bonded in an L-shaped geometry to one S2- and one I5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2- and one I5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom.
DOI: 10.17188/1269931
title: Materials Data on AgAs(XeF5)2 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: 10.17188/1269932
title: Materials Data on K2LiBO3 by Materials Project

description: K2LiBO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one Li1+ and six O2- atoms. The K–Li bond length is 2.79 Å. There are a spread of K–O bond distances ranging from 2.63–2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. All K–O bond lengths are 2.89 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent Li1+ and eight O2- atoms. Both K–Li bond lengths are 2.82 Å. There are a spread of K–O bond distances ranging from 2.71–3.14 Å. Li1+ is bonded to two K1+ and four O2- atoms to form a mixture of distorted corner and face-sharing LiK2O4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, two equivalent Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1269933
title: Materials Data on Sb2TeSeF10 by Materials Project

description: Sb2TeSeF10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.61 Å. In the second Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.02 Å. In the third Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. In the fourth Sb4+ site, Sb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded in a distorted pentagonal planar geometry to two equivalent Se2- and three F1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Te–Se bond lengths. There are a spread of Te–F bond distances ranging from 2.75–2.98 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Te4+ and six F1- atoms. There are a spread of Se–F bond distances ranging from 3.13–3.53 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and two equivalent Se2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+, one Te4+, and one Se2- atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Sb4+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Te4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se2- atom.
DOI: 10.17188/1269934
title: Materials Data on Hg2SeO3 by Materials Project

description: Hg2SeO3 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two Hg2SeO3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.67 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg1+ and one Se4+ atom.
DOI: 10.17188/1269935
title: Materials Data on Nb3SnS6 by Materials Project

description: Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.86 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Sn2+ atom.
DOI: 10.17188/1269936
title: Materials Data on Ag2P2PbO7 by Materials Project

description: Ag2PbP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.67 Å) and one longer (2.42 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.91 Å. Pb2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–3.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.17–2.29 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Pb2+, and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and one P5+ atom.
DOI: 10.17188/1269937
title: Materials Data on K5NaS4(ClO6)2 by Materials Project

description: K5NaS4(O6Cl)2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q4 geometry to eight equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 3.26 Å. Both K–Cl bond lengths are 3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.91–3.26 Å. Both K–Cl bond lengths are 3.19 Å. Na1+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All Na–O bond lengths are 2.39 Å. Both Na–Cl bond lengths are 2.78 Å. S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one S5+ atom. Cl1- is bonded to five K1+ and one Na1+ atom to form distorted corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–28°.
DOI: 10.17188/1269938
title: Materials Data on K2Ce(Si2O5)3 by Materials Project

description: K2Ce(Si2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.28 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.21 Å) and four longer (2.28 Å) Ce–O bond lengths. There are three 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 CeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ce4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ce4+, and one Si4+ atom.
DOI: 10.17188/1269939
title: Materials Data on Sr3P6(N4O3)2 by Materials Project

description: Sr3P6(N4O3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to four N3- and six equivalent O2- atoms. There are one shorter (2.83 Å) and three longer (2.92 Å) Sr–N bond lengths. There are three shorter (2.70 Å) and three longer (2.91 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.73 Å. The P–O bond length is 1.54 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three equivalent P5+ atoms. O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom.
DOI: 10.17188/1269940
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.66–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1269941
title: Materials Data on GdTlS2 by Materials Project

description: TlGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent GdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Gd–S bond lengths are 2.80 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent GdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–S bond lengths are 3.27 Å. S2- is bonded to three equivalent Gd3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SGd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1269942
title: Materials Data on RbNaSi2O5 by Materials Project

description: RbNaSi2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.32 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, three equivalent Na1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Na1+, and one Si4+ atom.
DOI: 10.17188/1269943
title: Materials Data on RbZnB(PO4)2 by Materials Project

description: RbZnB(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one RbZnB(PO4)2 sheet oriented in the (1, 0, 0) direction. Rb1+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 1.76–2.92 Å. Zn2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.65–2.51 Å. B3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.25 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.30 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Zn2+, one P5+, and two O2- atoms. There are one shorter (1.60 Å) and one longer (2.40 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one P5+, and one O2- atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one Rb1+ and one Zn2+ atom.