cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276442
title: Materials Data on GeS2 by Materials Project

description: GeS2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two GeS2 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GeS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GeS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. In the fourth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are three shorter (2.24 Å) and one longer (2.26 Å) Ge–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two Ge4+ atoms. In the eighth S2- site, S2- is bonded in an L-shaped geometry to two Ge4+ atoms.
DOI: 10.17188/1276443
title: Materials Data on YAgSn by Materials Project

description: YAgSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.08 Å) and three longer (3.59 Å) Y–Ag bond lengths. There are three shorter (3.19 Å) and three longer (3.44 Å) Y–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (3.04 Å) Ag–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ag atoms.
DOI: 10.17188/1276444
title: Materials Data on Cs2CeAsS3Cl2 by Materials Project

description: Cs2CeAsS3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to three S2- and four Cl1- atoms to form distorted corner-sharing CsS3Cl4 pentagonal bipyramids. There are one shorter (3.48 Å) and two longer (3.57 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.84 Å. Ce3+ is bonded in a 9-coordinate geometry to seven S2- and two Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.98–3.42 Å. Both Ce–Cl bond lengths are 2.90 Å. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, three equivalent Ce3+, and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Ce3+, and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom.
DOI: 10.17188/1276445
title: Materials Data on CsCu2F5 by Materials Project

description: CsCu2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.53 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five F1- atoms to form CuF5 square pyramids that share corners with two equivalent CuF6 octahedra and corners with two equivalent CuF5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.90–2.39 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.95–2.16 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.88 Å) and two longer (1.93 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.
DOI: 10.17188/1276446
title: Materials Data on Co3P4PbO14 (SG:14) 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: 10.17188/1276447
title: Materials Data on Cs2Ga3As5O18 by Materials Project

description: Cs2Ga3As5O18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.15 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.90–1.98 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six AsO4 tetrahedra. There are two shorter (1.97 Å) and four longer (2.03 Å) Ga–O bond lengths. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent GaO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one GaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of As–O bond distances ranging from 1.68–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids. All As–O bond lengths are 1.72 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.68 Å) and two longer (1.76 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Ga3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.
DOI: 10.17188/1276448
title: Materials Data on U2Cu2As3O by Materials Project

description: U2Cu2As3O crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) U–As bond lengths. In the second U+4.50+ site, U+4.50+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All U–As bond lengths are 3.10 Å. All U–O bond lengths are 2.33 Å. Cu1+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Cu–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent Cu1+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent Cu1+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent As3- atoms. All As–As bond lengths are 2.76 Å. O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1276449
title: Materials Data on CsNaSi2O5 by Materials Project

description: CsNaSi2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.16 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 3.08–3.33 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 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 1.58–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Na1+, and one Si4+ atom.
DOI: 10.17188/1276450
title: Materials Data on WSCl4 by Materials Project

description: WSCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight WSCl4 clusters. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S2- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are two shorter (2.30 Å) and two longer (2.31 Å) W–Cl bond lengths. S2- is bonded in a single-bond geometry to one W6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1276451
title: Materials Data on Cs2Np2PO4F7 by Materials Project

description: Cs2Np2PO4F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two O2- and six F1- atoms. There are one shorter (3.05 Å) and one longer (3.20 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.87–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- and six F1- atoms. There are one shorter (3.10 Å) and one longer (3.12 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.88–3.50 Å. There are two inequivalent Np4+ sites. In the first Np4+ site, Np4+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) Np–O bond lengths. There are a spread of Np–F bond distances ranging from 2.25–2.49 Å. In the second Np4+ site, Np4+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Np–O bond lengths. There are a spread of Np–F bond distances ranging from 2.17–2.42 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np4+, and one P5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Np4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two Np4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Cs1+ and one Np4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Np4+ atoms.
DOI: 10.17188/1276452
title: Materials Data on Lu(IO3)3 by Materials Project

description: Lu(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Lu(IO3)3 sheet oriented in the (-1, 0, 2) direction. Lu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.36 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms.
DOI: 10.17188/1276453
title: Materials Data on Ni3Se4 by Materials Project

description: Ni3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (2.45 Å) and four longer (2.50 Å) Ni–Se bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ni–Se bond distances ranging from 2.40–2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.67+ atoms.
DOI: 10.17188/1276454
title: Materials Data on Ba(BO2)2 by Materials Project

description: BaB2O4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. There are two inequivalent B3+ sites. In the first 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 1.33–1.43 Å. 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 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom.
DOI: 10.17188/1276455
title: Materials Data on CsGd(PO3)4 by Materials Project

description: CsGd(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.42 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.48 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.