cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723377
title: Materials Data on La2ZrS5 by Materials Project

description: La2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.45 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.58–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent La3+ and one Zr4+ atom to form a mixture of distorted face, edge, and corner-sharing SLa4Zr trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded to four equivalent La3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SLa4Zr trigonal bipyramids. In the fourth S2- site, S2- is bonded to four equivalent La3+ and one Zr4+ atom to form a mixture of distorted face, edge, and corner-sharing SLa4Zr trigonal bipyramids.
DOI: 10.17188/1723378
title: Materials Data on Sr(TmS2)2 by Materials Project

description: SrTm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.08–3.28 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Tm–S bond distances ranging from 2.68–2.74 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Tm–S bond distances ranging from 2.66–2.74 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Tm3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Tm3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Tm3 trigonal bipyramids.
DOI: 10.17188/1723379
title: Materials Data on Co(BiO3)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: 10.17188/1723380
title: Materials Data on Pr(BRh)4 by Materials Project

description: Pr(RhB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (3.02 Å) and eight longer (3.21 Å) Pr–Rh bond lengths. There are eight shorter (3.07 Å) and four longer (3.18 Å) Pr–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Pr and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.24–2.28 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr, five equivalent Rh, and one B atom. The B–B bond length is 1.82 Å.
DOI: 10.17188/1723381
title: Materials Data on Al3(MoS2)8 by Materials Project

description: Al3(MoS2)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mo+2.88+ sites. In the first Mo+2.88+ site, Mo+2.88+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with four AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.68 Å. In the second Mo+2.88+ site, Mo+2.88+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with five AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.70 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Al–S bond lengths are 2.17 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are two shorter (2.31 Å) and two longer (2.33 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.88+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.88+ atoms. In the third S2- site, S2- is bonded to three equivalent Mo+2.88+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mo+2.88+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra.
DOI: 10.17188/1723382
title: Materials Data on Fe2HgO4 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: 10.17188/1723383
title: Materials Data on Li5V6O5F19 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: 10.17188/1723384
title: Materials Data on Rb2CrO4 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: 10.17188/1723385
title: Materials Data on Tm12In2Fe3 by Materials Project

description: Tm12Fe3In2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to two Fe and two equivalent In atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Tm–Fe bond lengths. There are one shorter (3.11 Å) and one longer (3.84 Å) Tm–In bond lengths. In the second Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent In atoms. Both Tm–Fe bond lengths are 2.84 Å. Both Tm–In bond lengths are 3.50 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to eight Tm and one Fe atom. The Fe–Fe bond length is 2.15 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. In is bonded to twelve Tm atoms to form a mixture of distorted face and corner-sharing InTm12 cuboctahedra.
DOI: 10.17188/1723386
title: Materials Data on YHoIr2 by Materials Project

description: HoYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ho–Ir bond lengths are 2.97 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 2.97 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Y atoms.
DOI: 10.17188/1723387
title: Materials Data on Al2Si4Mo3 by Materials Project

description: Mo3Al2Si4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.54–2.75 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.58–2.80 Å. Al3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.56–2.77 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to five Mo+3.33+ and five Si4- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.79 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to five Mo+3.33+, four equivalent Al3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to five Mo+3.33+, two equivalent Al3+, and three equivalent Si4- atoms.
DOI: 10.17188/1723388
title: Materials Data on LiPH3NO3 by Materials Project

description: LiPNH3O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent PN2O2 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent PN2O2 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent PN2O2 tetrahedra and corners with three equivalent LiO4 tetrahedra. There is one shorter (1.68 Å) and one longer (1.69 Å) P–N bond length. Both P–O bond lengths are 1.51 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent PN2O2 tetrahedra and corners with three equivalent LiO4 tetrahedra. Both P–N bond lengths are 1.68 Å. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1723390
title: Materials Data on Er3Pd4 by Materials Project

description: Er3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Er–Pd bond distances ranging from 2.86–3.28 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Er atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Er atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Er and three equivalent Pd atoms. There are one shorter (2.88 Å) and two longer (2.97 Å) Pd–Pd bond lengths.
DOI: 10.17188/1723391
title: Materials Data on CaB3O10 by Materials Project

description: CaB3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.01 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.55 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.56 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.22 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.
DOI: 10.5281/zenodo.4490621
title: Large variations of Calcium isotopes in Lutao arc volcanic rocks: Influence of recycled marine carbonate and partial melting

description: The dataset for the manuscript in preparation: Large variations of Calcium isotopes in Lutao arc volcanic rocks: Influence of recycled marine carbonate and partial melting
DOI: 10.17188/1723392
title: Materials Data on Li2VFeP2(O4F)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: 10.5281/zenodo.4490620
title: Large variations of Calcium isotopes in Lutao arc volcanic rocks: Influence of recycled marine carbonate and partial melting

description: The dataset for the manuscript in preparation: Large variations of Calcium isotopes in Lutao arc volcanic rocks: Influence of recycled marine carbonate and partial melting
DOI: 10.17188/1723393
title: Materials Data on LiCoOF 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: 10.17188/1723394
title: Materials Data on HgCI3N by Materials Project

description: HgCNI3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HgCNI3 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.70–3.19 Å. C4+ is bonded in a distorted single-bond geometry to one N3- and one I1- atom. The C–N bond length is 1.19 Å. The C–I bond length is 2.61 Å. N3- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The N–I bond length is 2.76 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Hg2+, one C4+, and one N3- atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1723395
title: Materials Data on Na(SiO2)6 by Materials Project

description: Na(SiO2)6 is low (alpha) Cristobalite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of sixteen sodium molecules and one SiO2 framework. In the SiO2 framework, Si is bonded to four O 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 four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.
DOI: 10.17188/1723396
title: Materials Data on SrTaNO2 by Materials Project

description: SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. There are two shorter (2.81 Å) and two longer (2.94 Å) Sr–N bond lengths. There are four shorter (2.88 Å) and four longer (2.89 Å) Sr–O bond lengths. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both Ta–N bond lengths are 2.05 Å. There are a spread of Ta–O bond distances ranging from 1.98–2.09 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1723398
title: Materials Data on Li2Mn3(FeO4)3 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: 10.17188/1723399
title: Materials Data on ZrFeSi by Materials Project

description: ZrFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent FeSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.78–2.86 Å. Fe2+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.35–2.48 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1723401
title: Materials Data on Cs10Ge2O9 by Materials Project

description: Cs10Ge2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.74–3.37 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.53 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.77–3.43 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.27 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.00 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.45 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.30 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.76 Å) and one longer (3.01 Å) Cs–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.80–1.82 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.80–1.82 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted pentagonal planar geometry to five Cs1+ atoms.