cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270298
title: Materials Data on Ca(B3O5)2 by Materials Project

description: CaB6O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.99 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms.
DOI: 10.17188/1270299
title: Materials Data on AlAs3S5Cl4 by Materials Project

description: AlAs3S5Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AlAs3S5Cl4 clusters. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent As+3.67+ sites. In the first As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.46 Å. In the second As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.34 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+3.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent As+3.67+ and one S2- atom. The S–S bond length is 2.00 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one As+3.67+, one S2-, and one Cl1- atom. The S–Cl bond length is 3.54 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent As+3.67+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1270300
title: Materials Data on CaMgGeO4 by Materials Project

description: CaMgGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent MgO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ca–O bond distances ranging from 2.31–2.49 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Mg2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mg2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one Ge4+ atom.
DOI: 10.17188/1270301
title: Materials Data on Cu4Te5(ClO3)4 by Materials Project

description: Cu4Te5O12Cl4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. The Cu–Cl bond length is 2.25 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Te4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1270302
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270303
title: Materials Data on AgBi2S3Cl by Materials Project

description: AgBi2S3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with six BiS5Cl2 pentagonal bipyramids, edges with four equivalent AgS6 octahedra, and edges with six BiS5Cl2 pentagonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.76–2.85 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- and two equivalent Cl1- atoms to form distorted BiS5Cl2 pentagonal bipyramids that share corners with four equivalent AgS6 octahedra, corners with two equivalent BiS4Cl3 pentagonal bipyramids, edges with four equivalent AgS6 octahedra, edges with five BiS5Cl2 pentagonal bipyramids, and faces with two equivalent BiS5Cl2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Bi–S bond distances ranging from 2.61–2.88 Å. Both Bi–Cl bond lengths are 3.32 Å. In the second Bi3+ site, Bi3+ is bonded to four S2- and three equivalent Cl1- atoms to form distorted BiS4Cl3 pentagonal bipyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS5Cl2 pentagonal bipyramids, edges with two equivalent AgS6 octahedra, and edges with nine BiS5Cl2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Bi–S bond distances ranging from 2.69–2.92 Å. There are two shorter (3.03 Å) and one longer (3.29 Å) Bi–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted edge-sharing SAg2Bi3 square pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi3+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Bi3+ atoms.
DOI: 10.17188/1270304
title: Materials Data on Ca3TiBe2Si2(As3O10)2 by Materials Project

description: Ca3Be2TiSi2(As3O10)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.67 Å) Be–O bond length. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one As3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one As3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Si4+, and one As3+ atom.
DOI: 10.17188/1270306
title: Materials Data on PrNb3O9 by Materials Project

description: PrNb3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.57 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Nb–O bond distances ranging from 1.82–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1270307
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. 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. There are two 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 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270308
title: Materials Data on Ce3CuSiS7 by Materials Project

description: Ce3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.11 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Si4+ atom.
DOI: 10.17188/1270310
title: Materials Data on Pd3S by Materials Project

description: Pd3S crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a bent 150 degrees geometry to two equivalent S atoms. There are one shorter (2.36 Å) and one longer (2.43 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a linear geometry to two equivalent S atoms. Both Pd–S bond lengths are 2.32 Å. S is bonded in a 6-coordinate geometry to six Pd atoms.
DOI: 10.17188/1270311
title: Materials Data on Cr2F5 by Materials Project

description: Cr2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 2.00–2.67 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.93 Å) and four longer (1.96 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+2.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cr+2.50+ atoms.
DOI: 10.17188/1270312
title: Materials Data on PtCI2O by Materials Project

description: PtCOI2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four PtCOI2 clusters. Pt2+ is bonded in a rectangular see-saw-like geometry to one C2+ and three I1- atoms. The Pt–C bond length is 1.86 Å. There are a spread of Pt–I bond distances ranging from 2.64–2.67 Å. C2+ is bonded in a distorted linear geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Pt2+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pt2+ atoms.
DOI: 10.17188/1270313
title: Materials Data on Li2SO4 by Materials Project

description: Li2SO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.13 Å) Li–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom.
DOI: 10.17188/1270314
title: Materials Data on Na2CrF4 by Materials Project

description: Na2CrF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.81 Å. Cr2+ is bonded to six F1- atoms to form edge-sharing CrF6 octahedra. There are a spread of Cr–F bond distances ranging from 2.03–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Cr2+ atoms. In the second F1- site, F1- is bonded to four equivalent Na1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing FNa4Cr trigonal bipyramids.
DOI: 10.17188/1270315
title: Materials Data on TeOF2 by Materials Project

description: TeOF2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one TeOF2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Te–O bond length. There are one shorter (1.96 Å) and one longer (2.10 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Te–O bond length. There are a spread of Te–F bond distances ranging from 1.95–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Te4+ atoms.
DOI: 10.17188/1270317
title: Materials Data on Bi2Ir2O7 by Materials Project

description: Bi2Ir2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ir–O bond lengths are 2.03 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are two shorter (2.26 Å) and six longer (2.55 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1270318
title: Materials Data on Rb2Nb3Cl7O5 by Materials Project

description: Rb2Nb3O5Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–4.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.87 Å) and two longer (2.18 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.42 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.43–2.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ and one Cl1- atom. The O–Cl bond length is 3.09 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a 8-coordinate geometry to two equivalent Rb1+, two equivalent Nb5+, and four O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Nb5+ atom.