cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268073
title: Materials Data on CdGe(BiO3)2 by Materials Project

description: CdGe(BiO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.61 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cd2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, one Ge4+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Cd2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, one Ge4+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1268074
title: Materials Data on KErP2S7 by Materials Project

description: KErP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.59 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.75–3.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Er3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom.
DOI: 10.17188/1268075
title: Materials Data on Li5La3Nb2O12 by Materials Project

description: Li5La3Nb2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–O bond lengths are 2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent La3+ and six equivalent O2- atoms. All Li–La bond lengths are 2.32 Å. All Li–O bond lengths are 2.14 Å. La3+ is bonded in a 10-coordinate geometry to two equivalent Li1+ and eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.59 Å) La–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Nb–O bond lengths are 2.05 Å. O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent La3+, and one Nb5+ atom.
DOI: 10.17188/1268077
title: Materials Data on FeSnF6 (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: 10.17188/1268078
title: Materials Data on RbLi7(SiO4)2 by Materials Project

description: RbLi7(SiO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.09 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.63 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.57 Å. In the fourth Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the sixth Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi4Si trigonal bipyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, four Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form a mixture of corner and edge-sharing OLi4Si trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form a mixture of corner and edge-sharing OLi4Si trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, four Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form a mixture of corner and edge-sharing OLi4Si trigonal bipyramids.
DOI: 10.17188/1268082
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are three 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 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the third 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 1.61–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268083
title: Materials Data on PH6CNO3 by Materials Project

description: CH3OP(O)OHNH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve methylammonium molecules and four trimetaphosphoric acid molecules.
DOI: 10.17188/1268084
title: Materials Data on SiP2O7 by Materials Project

description: SiP2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Si–O bond lengths are 1.78 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.52 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1268085
title: Materials Data on SrBNO by Materials Project

description: SrBNO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.73–2.95 Å. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are two shorter (2.69 Å) and one longer (2.73 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.45–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.94 Å. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.46 Å) and one longer (1.47 Å) B–N bond length. The B–O bond length is 1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.46 Å) and one longer (1.47 Å) B–N bond length. The B–O bond length is 1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both B–N bond lengths are 1.46 Å. The B–O bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to four Sr2+ and two B3+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sr2+ and two B3+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sr2+ and two B3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom.
DOI: 10.17188/1268086
title: Materials Data on BaH2C4S4N2(O3F4)3 by Materials Project

description: BaN2H2S4O9(CF3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen fluoroform molecules and two BaN2H2S4O9 sheets oriented in the (0, 1, 0) direction. In each BaN2H2S4O9 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fourth S site, S is bonded in a 3-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S atom.
DOI: 10.17188/1268087
title: Materials Data on KXeO3F by Materials Project

description: XeKO3F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Xe is bonded to three O and two equivalent F atoms to form distorted corner-sharing XeO3F2 square pyramids. There is two shorter (1.89 Å) and one longer (1.91 Å) Xe–O bond length. There are one shorter (2.39 Å) and one longer (2.54 Å) Xe–F bond lengths. K is bonded in a 6-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.80–3.27 Å. There are one shorter (2.75 Å) and one longer (2.83 Å) K–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Xe and two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to one Xe and one K atom. In the third O site, O is bonded in a 1-coordinate geometry to one Xe and three equivalent K atoms. F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Xe and two equivalent K atoms.
DOI: 10.17188/1268088
title: Materials Data on NpAgSeO5 by Materials Project

description: NpAgSeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.88–2.54 Å. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.89–2.48 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.11 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Np5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Np5+, two Ag1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Np5+, two Ag1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Np5+, two equivalent Ag1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Np5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Np5+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Np5+, two Ag1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Np5+, three Ag1+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np5+ atoms.
DOI: 10.17188/1268090
title: Materials Data on BaSb2F12 by Materials Project

description: BaSb2F12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaSb2F12 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom.
DOI: 10.17188/1268091
title: Materials Data on AgP(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: 10.17188/1268092
title: Materials Data on Sm4Br6O by Materials Project

description: Sm4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and seven Br1- atoms. The Sm–O bond length is 2.24 Å. There are a spread of Sm–Br bond distances ranging from 3.01–3.49 Å. In the second Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Sm–O bond length is 2.39 Å. There are three shorter (3.16 Å) and three longer (3.25 Å) Sm–Br bond lengths. O2- is bonded in a trigonal pyramidal geometry to four Sm2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Sm2+ atoms.
DOI: 10.17188/1268093
title: Materials Data on MoSBr by Materials Project

description: MoSBr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo3+ is bonded to three equivalent S2- and three equivalent Br1- atoms to form distorted edge-sharing MoS3Br3 octahedra. All Mo–S bond lengths are 2.36 Å. All Mo–Br bond lengths are 2.79 Å. S2- is bonded in a 12-coordinate geometry to three equivalent Mo3+ atoms. Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo3+ atoms.
DOI: 10.17188/1268094
title: Materials Data on RbLu(SO4)2 by Materials Project

description: RbLu(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.15 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.43 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Lu3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Lu3+, and one S6+ atom.