cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718729
title: Materials Data on TePd3 by Materials Project

description: Pd3Te is Protactinium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Pd and four equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–2.87 Å. All Pd–Te bond lengths are 2.87 Å. In the second Pd site, Pd is bonded in a distorted q6 geometry to eight equivalent Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.85 Å. Te is bonded in a distorted q6 geometry to ten Pd atoms.
DOI: 10.17188/1718730
title: Materials Data on CsMo3I3Cl4 by Materials Project

description: CsMo3I3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six I1- atoms to form distorted CsI6 octahedra that share corners with six MoICl4 square pyramids. There are three shorter (3.91 Å) and three longer (4.03 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six I1- and three equivalent Cl1- atoms. There are three shorter (4.13 Å) and three longer (4.29 Å) Cs–I bond lengths. All Cs–Cl bond lengths are 4.05 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one I1- and four Cl1- atoms to form MoICl4 square pyramids that share a cornercorner with one CsI6 octahedra and edges with four MoICl4 square pyramids. The corner-sharing octahedral tilt angles are 54°. The Mo–I bond length is 2.82 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to one I1- and four Cl1- atoms to form MoICl4 square pyramids that share a cornercorner with one CsI6 octahedra and edges with four MoICl4 square pyramids. The corner-sharing octahedral tilt angles are 69°. The Mo–I bond length is 2.82 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to three Mo2+ atoms.
DOI: 10.17188/1718731
title: Materials Data on Rb2Co2(SO4)3 by Materials Project

description: Rb2Co2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.49 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.15 Å) Co–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Co2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Co2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Co2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Co2+, and one S6+ atom.
DOI: 10.17188/1718732
title: Materials Data on Mg2RuN3 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: 10.17188/1718733
title: Materials Data on Zn3Si3(MoO6)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: 10.17188/1718735
title: Materials Data on Ho4MgNi by Materials Project

description: Ho4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ho atoms to form a mixture of corner and face-sharing MgHo9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Ho bond distances ranging from 3.26–3.50 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Ho, and three equivalent Ni atoms. All Ho–Ho bond lengths are 3.48 Å. All Ho–Ni bond lengths are 2.78 Å. In the second Ho site, Ho is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Ho, and two equivalent Ni atoms. All Ho–Ho bond lengths are 3.60 Å. Both Ho–Ni bond lengths are 2.79 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mg, ten Ho, and two equivalent Ni atoms. All Ho–Ho bond lengths are 3.55 Å. Both Ho–Ni bond lengths are 3.48 Å. Ni is bonded in a 6-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1718736
title: Materials Data on CuPd by Materials Project

description: PdCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Cu atoms to form distorted PdCu6Pd6 cuboctahedra that share corners with twelve PdCu6Pd6 cuboctahedra, edges with twelve PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent PdCu6Pd6 cuboctahedra, and faces with twelve CuCu6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.74 Å. All Pd–Cu bond lengths are 2.65 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Cu atoms to form distorted PdCu6Pd10 cuboctahedra that share corners with ten CuCu6Pd6 cuboctahedra, corners with twelve PdCu6Pd6 cuboctahedra, edges with eight CuCu6Pd6 cuboctahedra, edges with sixteen PdCu6Pd6 cuboctahedra, faces with sixteen equivalent PdCu6Pd10 cuboctahedra, and faces with eighteen CuCu6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.74–5.48 Å. All Pd–Cu bond lengths are 2.65 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Pd and six equivalent Cu atoms to form distorted CuCu6Pd6 cuboctahedra that share corners with twelve CuCu6Pd6 cuboctahedra, edges with twelve equivalent PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent CuCu6Pd6 cuboctahedra, and faces with twelve equivalent PdCu6Pd6 cuboctahedra. All Cu–Cu bond lengths are 2.74 Å. In the second Cu site, Cu is bonded to six Pd and six equivalent Cu atoms to form distorted CuCu6Pd6 cuboctahedra that share corners with five equivalent PdCu6Pd10 cuboctahedra, corners with twelve CuCu6Pd6 cuboctahedra, edges with ten PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent CuCu6Pd6 cuboctahedra, and faces with fifteen PdCu6Pd6 cuboctahedra. All Cu–Pd bond lengths are 2.65 Å. All Cu–Cu bond lengths are 2.74 Å. In the third Cu site, Cu is bonded to six Pd and six equivalent Cu atoms to form distorted CuCu6Pd6 cuboctahedra that share corners with five equivalent PdCu6Pd10 cuboctahedra, corners with twelve CuCu6Pd6 cuboctahedra, edges with ten PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent CuCu6Pd6 cuboctahedra, and faces with fifteen PdCu6Pd6 cuboctahedra. All Cu–Cu bond lengths are 2.74 Å.
DOI: 10.17188/1718737
title: Materials Data on Li4Mn3Co3(WO8)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: 10.17188/1718739
title: Materials Data on KFeBP2HO9 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: 10.17188/1718740
title: Materials Data on MnAlCuPd by Materials Project

description: MnPdCuAl is Tungsten-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms. All Mn–Pd bond lengths are 2.73 Å. All Mn–Cu bond lengths are 2.60 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Pd–Al bond lengths are 2.61 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Cu–Al bond lengths are 2.59 Å. Al is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms.
DOI: 10.17188/1718741
title: Materials Data on LiH4CN3 by Materials Project

description: LiCN3H4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiCN3H4 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded to four N3- atoms to form edge-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.15 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are four 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1718742
title: Materials Data on PH9CN4O3 by Materials Project

description: CN3H6PNHO2H2O crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of sixteen guanidinium molecules, four st50448589 molecules, and sixteen water molecules.
DOI: 10.17188/1718743
title: Materials Data on Lu(CuS)3 by Materials Project

description: Lu(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent LuS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Lu–S bond lengths are 2.69 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Cu–S bond distances ranging from 2.33–2.41 Å. S2- is bonded to two equivalent Lu3+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SLu2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.
DOI: 10.17188/1718744
title: Materials Data on PrSbO4 by Materials Project

description: PrSbO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with four equivalent PrO6 octahedra, corners with six equivalent SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Pr–O bond distances ranging from 2.40–2.48 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PrO6 octahedra, an edgeedge with one PrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Sb5+ atom.
DOI: 10.17188/1718745
title: Materials Data on Y12Al7Si by Materials Project

description: Y12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Y–Al bond distances ranging from 2.97–3.73 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Y–Al bond distances ranging from 3.04–3.33 Å. The Y–Si bond length is 3.01 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Y–Al bond distances ranging from 3.09–3.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Y atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the third Al site, Al is bonded in a 9-coordinate geometry to nine Y and one Al atom. The Al–Al bond length is 2.77 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Y atoms.
DOI: 10.17188/1718746
title: Materials Data on Nd12Ni6Pb by Materials Project

description: Nd12Ni6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to four equivalent Ni and one Pb atom. There are a spread of Nd–Ni bond distances ranging from 2.76–3.72 Å. The Nd–Pb bond length is 3.66 Å. Ni is bonded in a 2-coordinate geometry to eight equivalent Nd and one Ni atom. The Ni–Ni bond length is 2.39 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent Nd atoms.
DOI: 10.17188/1718747
title: Materials Data on SN by Materials Project

description: NS crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of ten NS clusters. In two of the NS clusters, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a single-bond geometry to one S1- atom. The N–S bond length is 1.47 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.57 Å) and one longer (1.73 Å) N–S bond length. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a single-bond geometry to one N1+ atom. In the second S1- site, S1- is bonded in a water-like geometry to two N1+ atoms. In the third S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In four of the NS clusters, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one S1- atom. The N–S bond length is 1.47 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.57 Å) and one longer (1.80 Å) N–S bond length. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a single-bond geometry to one N1+ atom. In the second S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In four of the NS clusters, N1+ is bonded in a single-bond geometry to one S1- atom. The N–S bond length is 1.48 Å. S1- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1718748
title: Materials Data on FeHO2 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: 10.17188/1718750
title: Materials Data on Li4Ti3(CoO4)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: 10.17188/1718751
title: Materials Data on ZnCuO3 by Materials Project

description: CuZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.87 Å. Zn is bonded to twelve equivalent O atoms to form distorted ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Zn–O bond lengths are 2.64 Å. O is bonded in a linear geometry to two equivalent Cu and four equivalent Zn atoms.
DOI: 10.17188/1718752
title: Materials Data on TbReB4 by Materials Project

description: TbReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.68–2.82 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.33–2.39 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Re3+, and three B+1.50- atoms. There is two shorter (1.83 Å) and one longer (1.86 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Tb3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.79 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tb3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Re3+, and three B+1.50- atoms.
DOI: 10.17188/1718753
title: Materials Data on CsSrCl3 by Materials Project

description: CsSrCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent SrCl6 octahedra. All Cs–Cl bond lengths are 4.05 Å. Sr2+ is bonded to six equivalent Cl1- atoms to form SrCl6 octahedra that share corners with six equivalent SrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Cl bond lengths are 2.86 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1718754
title: Materials Data on Sr4FeRuO8 by Materials Project

description: Sr4FeRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.45–2.81 Å. In the second 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 2.48–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.03 Å) Ru–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.05 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ru5+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°.