cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207673
title: Materials Data on KRb2ZrOF5 by Materials Project

description: Rb2KZrOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Rb1+ is bonded to two equivalent O2- and ten F1- atoms to form RbO2F10 cuboctahedra that share corners with twelve equivalent RbO2F10 cuboctahedra, faces with six equivalent RbO2F10 cuboctahedra, faces with four equivalent KOF5 octahedra, and faces with four equivalent ZrOF5 octahedra. Both Rb–O bond lengths are 3.30 Å. There are a spread of Rb–F bond distances ranging from 3.25–3.37 Å. K1+ is bonded to one O2- and five F1- atoms to form KOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent RbO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. The K–O bond length is 2.61 Å. There are four shorter (2.56 Å) and one longer (2.64 Å) K–F bond lengths. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent KOF5 octahedra and faces with eight equivalent RbO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Zr–O bond length is 1.89 Å. There are four shorter (2.09 Å) and one longer (2.25 Å) Zr–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one Zr4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Zr4+ atom.
DOI: 10.17188/1207674
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. There are two 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.
DOI: 10.17188/1207675
title: Materials Data on Sr3UO6 by Materials Project

description: Sr3UO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Sr–O bond distances ranging from 2.46–2.54 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.01 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of U–O bond distances ranging from 2.08–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.
DOI: 10.17188/1207676
title: Materials Data on Er(SiOs)2 by Materials Project

description: ErOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Er–Os bond lengths are 3.18 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Er3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.45 Å.
DOI: 10.17188/1207677
title: Materials Data on YbGa by Materials Project

description: YbGa is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Yb–Ga bond lengths are 3.13 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1207678
title: Materials Data on CaUO4 by Materials Project

description: CaUO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.45 Å) and six longer (2.46 Å) Ca–O bond lengths. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (1.99 Å) and six longer (2.31 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OCaU3 tetrahedra.
DOI: 10.17188/1207679
title: Materials Data on LaPO4 by Materials Project

description: LaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.81 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom.
DOI: 10.17188/1207680
title: Materials Data on SrLaMnWO6 by Materials Project

description: SrLaMnWO6 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.90 Å) Sr–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.90 Å) La–O bond lengths. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.94 Å) and four longer (2.05 Å) W–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are two shorter (2.11 Å) and four longer (2.19 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one W5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W5+, and one Mn2+ atom.
DOI: 10.17188/1207681
title: Materials Data on K2CO3 by Materials Project

description: K2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form face-sharing KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.84 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one C4+ atom.
DOI: 10.6084/m9.figshare.8304662
title: CT scan data and surface files from Early Devonian placoderm Brindabellaspis stensioi

description: The CT data of Early Devonian placoderm Brindabellaspis stensioi analysed in the current study, as well as 3D surface files of described material
DOI: 10.6084/m9.figshare.8304662.v1
title: CT scan data and surface files from Early Devonian placoderm Brindabellaspis stensioi

description: The CT data of Early Devonian placoderm Brindabellaspis stensioi analysed in the current study, as well as 3D surface files of described material
DOI: 10.17188/1207683
title: Materials Data on NaNO by Materials Project

description: NaNO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. In the second 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 2.37–2.83 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one N1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one N1+ atom.
DOI: 10.17188/1207684
title: Materials Data on NaTi2BiO6 by Materials Project

description: NaTi2BiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.56 Å) Na–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.86 Å) and three longer (2.17 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.46 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 one Na1+, two Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom.
DOI: 10.17188/1207685
title: Materials Data on GdTiCdSbO7 by Materials Project

description: GdTiCdSbO7 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.26–2.66 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.69 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent GdO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Cd2+ atoms to form corner-sharing OGd2Cd2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1207686
title: Materials Data on CaLaMn2O6 by Materials Project

description: CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.72 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1207688
title: Materials Data on KCd13 by Materials Project

description: KCd13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to twenty-four equivalent Cd atoms. All K–Cd bond lengths are 4.09 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent K and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.92–3.42 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms.
DOI: 10.17188/1207689
title: Materials Data on K2TiF6 by Materials Project

description: K2TiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–F bond distances ranging from 2.87–3.09 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ti4+ atom.
DOI: 10.17188/1207690
title: Materials Data on NaCaTaTiO6 by Materials Project

description: NaCaTiTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ca2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ca2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom.
DOI: 10.17188/1207692
title: Materials Data on CaHoMn2O6 by Materials Project

description: CaHoMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 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 2.32–2.67 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.69 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Ho3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Ho3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra.
DOI: 10.17188/1207694
title: Materials Data on K2TaF7 by Materials Project

description: K2TaF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.02 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.97 Å. Ta5+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.96–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Ta5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Ta5+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ta5+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom.
DOI: 10.17188/1207695
title: Materials Data on CsB3O5 by Materials Project

description: CsB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.43 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms.