cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740641
title: Materials Data on SrLa3(NiO4)2 by Materials Project

description: SrLa3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.76 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.78 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.89–2.34 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Ni+2.50+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with four OSr2La3Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with sixteen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, and two Ni+2.50+ atoms to form distorted OSrLa3Ni2 octahedra that share corners with eleven OSrLa4Ni octahedra, edges with two equivalent OSrLa3Ni2 octahedra, and faces with seven OSrLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 4–54°.
DOI: 10.17188/1740642
title: Materials Data on Ti2CrSi6 by Materials Project

description: Ti2CrSi6 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti3+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.73 Å. Cr2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Cr–Si bond distances ranging from 2.51–2.71 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to two equivalent Ti3+, three equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.69 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to four equivalent Ti3+, one Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.78 Å.
DOI: 10.17188/1740644
title: Materials Data on SmAl8SiAu4 by Materials Project

description: SmAu4Al8Si crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Au, eight equivalent Al, and four equivalent Si atoms. All Sm–Au bond lengths are 3.28 Å. All Sm–Al bond lengths are 3.41 Å. All Sm–Si bond lengths are 3.28 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Al, and one Si atom. All Au–Al bond lengths are 2.58 Å. The Au–Si bond length is 2.45 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Au–Al bond lengths are 2.63 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. All Au–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Sm, three Au, and one Si atom to form a mixture of distorted face, edge, and corner-sharing AlSm2SiAu3 tetrahedra. The Al–Si bond length is 2.57 Å. In the second Al site, Al is bonded to four Au atoms to form a mixture of edge and corner-sharing AlAu4 tetrahedra. Si is bonded in a 1-coordinate geometry to four equivalent Sm, one Au, and four equivalent Al atoms.
DOI: 10.17188/1740645
title: Materials Data on Nd8Ga3Co by Materials Project

description: Nd8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded to one Co and four equivalent Ga atoms to form distorted NdGa4Co trigonal pyramids that share corners with two equivalent NdGa6 octahedra, corners with three equivalent NdGa3Co tetrahedra, corners with six equivalent NdGa4Co trigonal pyramids, an edgeedge with one NdGa3Co tetrahedra, edges with four equivalent NdGa4Co trigonal pyramids, and faces with two equivalent NdGa6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. The Nd–Co bond length is 2.96 Å. There are a spread of Nd–Ga bond distances ranging from 3.05–3.79 Å. In the second Nd site, Nd is bonded to one Co and three equivalent Ga atoms to form distorted NdGa3Co tetrahedra that share corners with six equivalent NdGa6 octahedra, corners with nine equivalent NdGa4Co trigonal pyramids, and edges with three equivalent NdGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–47°. The Nd–Co bond length is 2.69 Å. All Nd–Ga bond lengths are 3.21 Å. In the third Nd site, Nd is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Nd–Co bond length is 2.87 Å. There are two shorter (3.26 Å) and two longer (3.85 Å) Nd–Ga bond lengths. In the fourth Nd site, Nd is bonded to six equivalent Ga atoms to form distorted NdGa6 octahedra that share corners with six equivalent NdGa3Co tetrahedra, corners with six equivalent NdGa4Co trigonal pyramids, faces with two equivalent NdGa6 octahedra, and faces with six equivalent NdGa4Co trigonal pyramids. There are three shorter (3.43 Å) and three longer (3.48 Å) Nd–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Nd atoms. Ga is bonded in a 11-coordinate geometry to eleven Nd atoms.
DOI: 10.17188/1740646
title: Materials Data on La3Y(MnSi)4 by Materials Project

description: La3Y(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La3Y(MnSi)4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.88 Å. All La–Mn bond lengths are 3.23 Å. There are four shorter (3.06 Å) and one longer (3.52 Å) La–Si bond lengths. In the third La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. Y is bonded in a 4-coordinate geometry to four equivalent La, four equivalent Mn, and four equivalent Si atoms. All Y–Mn bond lengths are 3.02 Å. All Y–Si bond lengths are 2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Y and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnY2Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to two equivalent La and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnLa2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms.
DOI: 10.17188/1740647
title: Materials Data on V4OF11 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: 10.17188/1740648
title: Materials Data on YSe2NO11 by Materials Project

description: YNSe2O11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two YNSe2O11 sheets oriented in the (0, 0, 1) direction. Y is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.67 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.70 Å) and one longer (1.85 Å) Se–O bond length. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Y and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Y atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in a single-bond geometry to one Y atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Y and one N atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Se atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Se atom.
DOI: 10.17188/1740649
title: Materials Data on Te6IrBr3 by Materials Project

description: IrTe6Br3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three IrTe6Br3 ribbons oriented in the (0, 0, 1) direction. Ir3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Ir–Te bond lengths are 2.69 Å. Te is bonded in a distorted rectangular see-saw-like geometry to one Ir3+, two equivalent Te, and one Br1- atom. Both Te–Te bond lengths are 2.92 Å. The Te–Br bond length is 2.94 Å. Br1- is bonded in an L-shaped geometry to two equivalent Te atoms.
DOI: 10.17188/1740650
title: Materials Data on SrPtO3 by Materials Project

description: SrPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent PtO6 octahedra. All Sr–O bond lengths are 2.87 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Pt4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1740651
title: Materials Data on Tb6Zn23 by Materials Project

description: Tb6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.09–3.23 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Tb and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.83 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.72 Å. In the third Zn site, Zn is bonded to four equivalent Tb and eight Zn atoms to form a mixture of corner and face-sharing ZnTb4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.78 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Tb and seven Zn atoms.
DOI: 10.17188/1740652
title: Materials Data on CdCu2GeTe4 by Materials Project

description: Cu2CdGeTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent CdTe4 tetrahedra, and corners with four equivalent GeTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent GeTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Cd–Te bond lengths are 2.86 Å. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Ge–Te bond lengths are 2.68 Å. Te2- is bonded to two equivalent Cu1+, one Cd2+, and one Ge4+ atom to form corner-sharing TeCdCu2Ge tetrahedra.
DOI: 10.17188/1740653
title: Materials Data on PrI6 by Materials Project

description: PrI4(I)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and two PrI4 clusters. In each PrI4 cluster, Pr is bonded in a square co-planar geometry to four equivalent I atoms. All Pr–I bond lengths are 3.02 Å. I is bonded in a single-bond geometry to one Pr atom.
DOI: 10.17188/1740654
title: Materials Data on K2NaCo(NO2)6 by Materials Project

description: K2Na(NO2)6Co crystallizes in the cubic Fm-3 space group. The structure is three-dimensional and consists of four cobalt molecules and one K2Na(NO2)6 framework. In the K2Na(NO2)6 framework, K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent NaO12 cuboctahedra. All K–O bond lengths are 2.98 Å. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. All Na–O bond lengths are 2.74 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Na1+, and one N3+ atom.
DOI: 10.17188/1740655
title: Materials Data on LiMnVP2(HO5)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: 10.17188/1740656
title: Materials Data on Ca4Rh by Materials Project

description: Ca4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ca4Rh clusters. Ca is bonded in a single-bond geometry to one Rh atom. The Ca–Rh bond length is 2.58 Å. Rh is bonded in a tetrahedral geometry to four equivalent Ca atoms.
DOI: 10.17188/1740657
title: Materials Data on NaMg4V3O12 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: 10.17188/1740658
title: Materials Data on La3MnS5 by Materials Project

description: La3MnS5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La+2.67+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.04 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. All Mn–S bond lengths are 2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La+2.67+ and two equivalent Mn2+ atoms to form distorted SLa3Mn2 trigonal bipyramids that share corners with four equivalent SLa6 octahedra, corners with ten equivalent SLa3Mn2 trigonal bipyramids, edges with four equivalent SLa6 octahedra, and faces with two equivalent SLa3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second S2- site, S2- is bonded to six equivalent La+2.67+ atoms to form distorted SLa6 octahedra that share corners with six equivalent SLa6 octahedra, corners with six equivalent SLa3Mn2 trigonal bipyramids, edges with three equivalent SLa6 octahedra, edges with six equivalent SLa3Mn2 trigonal bipyramids, and faces with two equivalent SLa6 octahedra. The corner-sharing octahedral tilt angles are 32°.
DOI: 10.17188/1740659
title: Materials Data on SrCa3 by Materials Project

description: SrCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Sr–Ca bond lengths are 3.85 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.85 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1740660
title: Materials Data on CeMg6Ga by Materials Project

description: Mg6CeGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.46 Å. There are one shorter (3.25 Å) and one longer (3.41 Å) Mg–Ce bond lengths. Both Mg–Ga bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with twelve MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.29 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with fourteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.43 Å. Both Mg–Ce bond lengths are 3.24 Å. There are one shorter (3.28 Å) and one longer (3.38 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with fourteen MgCe2Mg8Ga2 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Ga2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Mg–Ga bond lengths are 3.28 Å. Ce is bonded to ten Mg and two equivalent Ga atoms to form distorted CeMg10Ga2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Ga2 cuboctahedra, edges with ten MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Both Ce–Ga bond lengths are 3.02 Å. Ga is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.
DOI: 10.17188/1740661
title: Materials Data on Sc2CdPt by Materials Project

description: Sc2PtCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PtCd ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pt and one Cd atom. The Sc–Pt bond length is 2.36 Å. The Sc–Cd bond length is 3.10 Å. Pt is bonded in a linear geometry to two equivalent Sc atoms. Cd is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1740662
title: Materials Data on Sr2ZnCd by Materials Project

description: Sr2CdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2CdZn ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Cd and one Zn atom. The Sr–Cd bond length is 3.66 Å. The Sr–Zn bond length is 3.60 Å. Cd is bonded in a linear geometry to two equivalent Sr atoms. Zn is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1740663
title: Materials Data on Sr2FeSbO6 by Materials Project

description: Sr2FeSbO6 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 FeO6 octahedra, and faces with four equivalent SbO6 octahedra. All Sr–O bond lengths are 2.84 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.02 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Fe3+, and one Sb5+ atom.