cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676706
title: Materials Data on MnCu2P2O9 by Materials Project

description: MnCu2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.41 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.37 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn4+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom.
DOI: 10.17188/1676707
title: Materials Data on Cs2RhAuF6 by Materials Project

description: Cs2RhAuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RhF6 octahedra, and faces with four equivalent AuF6 octahedra. All Cs–F bond lengths are 3.20 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 2.05 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.47 Å. F1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Rh3+, and one Au1+ atom.
DOI: 10.17188/1676709
title: Materials Data on LiFeP2O7 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: 10.17188/1676710
title: Materials Data on Eu3Th by Materials Project

description: ThEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (3.67 Å) and six longer (4.24 Å) Th–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.67 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Eu atoms.
DOI: 10.17188/1676711
title: Materials Data on Rb2HgAuF6 by Materials Project

description: Rb2AuHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent HgF6 octahedra. All Rb–F bond lengths are 3.24 Å. Au2+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.27 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.31 Å. F1- is bonded to four equivalent Rb1+, one Au2+, and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing FRb4HgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1676712
title: Materials Data on Ba2Ti3AlO8 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: 10.17188/1676714
title: Materials Data on Sr3Tb2(BO3)4 by Materials Project

description: Sr3Tb2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.53 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.67 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. 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 1.38–1.40 Å. In the fourth 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 1.37–1.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Tb3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Tb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Tb3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Tb3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Tb3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Tb3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Tb3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Tb3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Tb3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Tb3+, and one B3+ atom.
DOI: 10.17188/1676715
title: Materials Data on LiBH7N by Materials Project

description: Li(NH3)BH4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Li(NH3)BH4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and four H+0.71+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.03–2.11 Å. B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+ and three H+0.71+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom.
DOI: 10.17188/1676716
title: Materials Data on NaRe(SO6)2 by Materials Project

description: NaRe(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.73 Å. Re is bonded to five O atoms to form distorted ReO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.73–2.05 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ReO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.60 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ReO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.44–1.61 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Re and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Re and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two O atoms. There is one shorter (1.30 Å) and one longer (1.31 Å) O–O bond length. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Re atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Re and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Re and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1676717
title: Materials Data on KRb2TlBr6 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: 10.17188/1676718
title: Materials Data on GdZrRu2 by Materials Project

description: GdZrRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Gd–Ru bond lengths are 2.90 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Zr–Ru bond lengths are 2.90 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Zr atoms.
DOI: 10.17188/1676720
title: Materials Data on K2TlVF6 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: 10.17188/1676721
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sr2Mg1 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.69 Å. In the second Sr site, Sr is bonded in a 4-coordinate geometry to five equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.68–3.94 Å. Mg is bonded in a 9-coordinate geometry to seven Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.10 Å.
DOI: 10.17188/1676723
title: Materials Data on Li6Mn3Cu(PO4)6 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: 10.17188/1676724
title: Materials Data on MgIn by Materials Project

description: MgIn is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight equivalent In atoms. There are four shorter (3.14 Å) and four longer (3.20 Å) Mg–In bond lengths. In is bonded in a 8-coordinate geometry to eight equivalent Mg atoms.
DOI: 10.17188/1676725
title: Materials Data on Ho2IrPd by Materials Project

description: Ho2IrPd 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 four equivalent Ir and four equivalent Pd atoms. All Ho–Ir bond lengths are 2.99 Å. All Ho–Pd bond lengths are 2.99 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1676726
title: Materials Data on CrPb2O5 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: 10.17188/1676727
title: Materials Data on Y3In5 by Materials Project

description: Y3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.11–3.43 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Y–In bond distances ranging from 3.20–3.54 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Y and six In atoms. There are a spread of In–In bond distances ranging from 3.17–3.30 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Y and four In atoms. There are two shorter (3.04 Å) and one longer (3.25 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Y and four In atoms.
DOI: 10.17188/1676728
title: Materials Data on FeP2O7 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: 10.17188/1676729
title: Materials Data on AlSiCN by Materials Project

description: SiCAlN is Stannite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Al3+ is bonded to one C4- and three equivalent N3- atoms to form AlCN3 tetrahedra that share corners with six equivalent AlCN3 tetrahedra and corners with six equivalent SiC3N tetrahedra. The Al–C bond length is 2.02 Å. All Al–N bond lengths are 1.91 Å. Si4+ is bonded to three equivalent C4- and one N3- atom to form SiC3N tetrahedra that share corners with six equivalent AlCN3 tetrahedra and corners with six equivalent SiC3N tetrahedra. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.82 Å. C4- is bonded to one Al3+ and three equivalent Si4+ atoms to form CAlSi3 tetrahedra that share corners with six equivalent CAlSi3 tetrahedra and corners with six equivalent NAl3Si tetrahedra. N3- is bonded to three equivalent Al3+ and one Si4+ atom to form NAl3Si tetrahedra that share corners with six equivalent CAlSi3 tetrahedra and corners with six equivalent NAl3Si tetrahedra.
DOI: 10.17188/1676730
title: Materials Data on FeSO8 by Materials Project

description: FeSO6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and four FeSO6 clusters. In each FeSO6 cluster, Fe is bonded in a distorted trigonal planar geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.62–2.55 Å. S is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1676731
title: Materials Data on GdEr3Mn8 by Materials Project

description: Er3GdMn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to one Er, three equivalent Gd, and twelve Mn atoms. The Er–Er bond length is 2.96 Å. All Er–Gd bond lengths are 2.99 Å. There are a spread of Er–Mn bond distances ranging from 2.85–2.87 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. All Er–Er bond lengths are 3.00 Å. There are a spread of Er–Mn bond distances ranging from 2.84–2.87 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, one Gd, and twelve Mn atoms. The Er–Gd bond length is 2.96 Å. There are a spread of Er–Mn bond distances ranging from 2.84–2.87 Å. Gd is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are a spread of Gd–Mn bond distances ranging from 2.85–2.87 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Er, three equivalent Gd, and six Mn atoms to form MnGd3Er3Mn6 cuboctahedra that share corners with twelve MnGd2Er4Mn6 cuboctahedra, edges with six equivalent MnGd3Er3Mn6 cuboctahedra, and faces with twenty MnEr6Mn6 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Er and six Mn atoms to form MnEr6Mn6 cuboctahedra that share corners with twelve MnGd2Er4Mn6 cuboctahedra, edges with six equivalent MnEr6Mn6 cuboctahedra, and faces with twenty MnGd3Er3Mn6 cuboctahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Er, two equivalent Gd, and six Mn atoms to form MnGd2Er4Mn6 cuboctahedra that share corners with eighteen MnGd3Er3Mn6 cuboctahedra, edges with six MnGdEr5Mn6 cuboctahedra, and faces with eighteen MnGd3Er3Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.47 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to five Er, one Gd, and six Mn atoms to form MnGdEr5Mn6 cuboctahedra that share corners with eighteen MnGd3Er3Mn6 cuboctahedra, edges with six MnGdEr5Mn6 cuboctahedra, and faces with eighteen MnGd3Er3Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.47 Å) Mn–Mn bond lengths.
DOI: 10.17188/1676732
title: Materials Data on Li3Mn4(P2O7)4 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: 10.17188/1676734
title: Materials Data on LiP4(RuO7)2 by Materials Project

description: LiP4(RuO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.81 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ru+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ru+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ru+3.50+, and one P5+ atom.