cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744010
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Zn atoms to form distorted MgMg3Zn3 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent ZnMg3Zn9 cuboctahedra, edges with twelve MgMg3Zn3 cuboctahedra, a faceface with one MgMg12 cuboctahedra, and a faceface with one ZnMg3Zn9 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. All Mg–Zn bond lengths are 2.92 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ZnMg3Zn9 cuboctahedra, corners with eighteen MgMg3Zn3 cuboctahedra, edges with eighteen MgMg3Zn3 cuboctahedra, a faceface with one ZnMg3Zn9 cuboctahedra, and faces with thirteen MgMg3Zn3 cuboctahedra. There are six shorter (3.05 Å) and three longer (3.26 Å) Mg–Mg bond lengths. Zn is bonded to three equivalent Mg and nine equivalent Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent ZnMg3Zn9 cuboctahedra, corners with eighteen MgMg3Zn3 cuboctahedra, edges with six equivalent MgMg3Zn3 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with two MgMg3Zn3 cuboctahedra, and faces with twelve equivalent ZnMg3Zn9 cuboctahedra. There are three shorter (2.71 Å) and six longer (3.05 Å) Zn–Zn bond lengths.
DOI: 10.17188/1744012
title: Materials Data on Ce2S4O17 by Materials Project

description: (Ce(SO4)2)4O2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one water molecule and one Ce(SO4)2 framework. In the Ce(SO4)2 framework, there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.45 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.44 Å. There are four inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Ce and one S atom. In the third O site, O is bonded in a linear geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a water-like geometry to one Ce and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Ce and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1744013
title: Materials Data on Rb2Mo(SO)2 by Materials Project

description: Rb2Mo(SO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to five equivalent S2- and three equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.77 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.02 Å. Mo6+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent O2- atoms. Both Mo–S bond lengths are 2.24 Å. Both Mo–O bond lengths are 1.78 Å. S2- is bonded in a 1-coordinate geometry to five equivalent Rb1+ and one Mo6+ atom. O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mo6+ atom.
DOI: 10.17188/1744014
title: Materials Data on Ag12SBr by Materials Project

description: (Ag)12SBr is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydrobromic acid molecule, one hydrogen sulfide molecule, and three Ag clusters. In each Ag cluster, Ag is bonded in an L-shaped geometry to two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.69 Å.
DOI: 10.17188/1744015
title: Materials Data on Mo2N3O4F5 by Materials Project

description: (Mo2O4F5)2(N2)3 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of twelve ammonia molecules and two Mo2O4F5 clusters. In each Mo2O4F5 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.19 Å) Mo–F bond lengths. In the second Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.18 Å) Mo–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Mo6+ atoms.
DOI: 10.17188/1744016
title: Materials Data on PrP2 by Materials Project

description: PPPr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of Pr–P bond distances ranging from 2.94–3.19 Å. There are two inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two P+1.50- atoms. There are one shorter (2.23 Å) and one longer (2.29 Å) P–P bond lengths. In the second P+1.50- site, P+1.50- is bonded to five equivalent Pr3+ and one P+1.50- atom to form a mixture of distorted corner and edge-sharing PPr5P pentagonal pyramids.
DOI: 10.17188/1744017
title: Materials Data on Rb3ErCl6 by Materials Project

description: Rb3ErCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.52–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.26–3.67 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.70 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.61 Å) and four longer (2.64 Å) Er–Cl bond lengths. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.63–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Er3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Er3+ atom.
DOI: 10.17188/1744018
title: Materials Data on YbCo3 by Materials Project

description: YbCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Yb–Co bond distances ranging from 2.88–3.01 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.87 Å) and twelve longer (3.17 Å) Yb–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Yb and seven Co atoms to form a mixture of corner, edge, and face-sharing CoYb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.50 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Yb and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Yb and six equivalent Co atoms to form CoYb6Co6 cuboctahedra that share corners with twelve equivalent CoYb5Co7 cuboctahedra, edges with six equivalent CoYb6Co6 cuboctahedra, and faces with eighteen equivalent CoYb5Co7 cuboctahedra.
DOI: 10.17188/1744019
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.02 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.95 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.05 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.59 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.61 Å. In the third Si site, Si is bonded in a distorted q6 geometry to five Mg and four Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.66 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to three equivalent Mg and six Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a distorted q6 geometry to five Mg and four Si atoms.
DOI: 10.17188/1744021
title: Materials Data on LiNi(PO3)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: 10.17188/1744022
title: Materials Data on LiMn2P3O10 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: 10.17188/1744023
title: Materials Data on NaBH4 by Materials Project

description: NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.39–2.67 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.
DOI: 10.17188/1744024
title: Materials Data on TbMnAl by Materials Project

description: TbMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Tb, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.32 Å) and two longer (3.40 Å) Tb–Tb bond lengths. There are two shorter (3.12 Å) and four longer (3.27 Å) Tb–Mn bond lengths. There are four shorter (3.21 Å) and two longer (3.22 Å) Tb–Al bond lengths. Mn is bonded to six equivalent Tb, two equivalent Mn, and four equivalent Al atoms to form MnTb6Mn2Al4 cuboctahedra that share corners with eight equivalent AlTb6Mn4Al2 cuboctahedra, corners with ten equivalent MnTb6Mn2Al4 cuboctahedra, edges with six equivalent MnTb6Mn2Al4 cuboctahedra, faces with six equivalent MnTb6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlTb6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.75 Å. All Mn–Al bond lengths are 2.73 Å. Al is bonded to six equivalent Tb, four equivalent Mn, and two equivalent Al atoms to form AlTb6Mn4Al2 cuboctahedra that share corners with eight equivalent MnTb6Mn2Al4 cuboctahedra, corners with ten equivalent AlTb6Mn4Al2 cuboctahedra, edges with six equivalent AlTb6Mn4Al2 cuboctahedra, faces with six equivalent AlTb6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnTb6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1744025
title: Materials Data on Sr2UInO6 by Materials Project

description: Sr2UInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent InO6 octahedra. All Sr–O bond lengths are 3.02 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.15 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one U5+, and one In3+ atom.
DOI: 10.17188/1744026
title: Materials Data on Li5Mn2Fe3O10 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: 10.17188/1744028
title: Materials Data on Mn4Zn3H10(CO8)2 by Materials Project

description: Mn4Zn3H10(CO8)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO6 octahedra, corners with three ZnO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.18–2.37 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There is two shorter (1.94 Å) and two longer (2.01 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mn2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn2+, one Zn2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn2+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom.
DOI: 10.17188/1744029
title: Materials Data on FePH5CO8 by Materials Project

description: (FeP(HO2)3)2(CHO2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formic acid molecules; four hydrogen molecules; and one FeP(HO2)3 sheet oriented in the (1, 0, 0) direction. In the FeP(HO2)3 sheet, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. P5+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.88 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one H1+ atom.
DOI: 10.17188/1744030
title: Materials Data on SrNdNiRuO6 by Materials Project

description: SrNdNiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.07 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.86 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ru–O bond distances ranging from 1.98–2.02 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ni–O bond distances ranging from 1.98–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, one Ru5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, one Ru5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Ni2+ atom.