cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725123
title: Materials Data on Mo6PbS8 by Materials Project

description: PbMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.63 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.63 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.62 Å. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom.
DOI: 10.17188/1725124
title: Materials Data on Cd3SbN 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: 10.17188/1725125
title: Materials Data on Cs2CdHg by Materials Project

description: Cs2HgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2HgCd ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Hg and one Cd atom. The Cs–Hg bond length is 3.91 Å. The Cs–Cd bond length is 3.94 Å. Hg is bonded in a linear geometry to two equivalent Cs atoms. Cd is bonded in a linear geometry to two equivalent Cs atoms.
DOI: 10.17188/1725126
title: Materials Data on BeGa3 by Materials Project

description: BeGa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Ga atoms to form BeGa12 cuboctahedra that share corners with four equivalent BeGa12 cuboctahedra, corners with eight equivalent GaBe4Ga8 cuboctahedra, edges with eight equivalent BeGa12 cuboctahedra, edges with sixteen equivalent GaBe4Ga8 cuboctahedra, faces with four equivalent BeGa12 cuboctahedra, and faces with fourteen GaBe4Ga8 cuboctahedra. There are eight shorter (2.79 Å) and four longer (2.89 Å) Be–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Be and eight Ga atoms to form distorted GaBe4Ga8 cuboctahedra that share corners with twelve equivalent GaBe4Ga8 cuboctahedra, edges with eight equivalent BeGa12 cuboctahedra, edges with sixteen GaBe4Ga8 cuboctahedra, faces with four equivalent BeGa12 cuboctahedra, and faces with fourteen GaBe4Ga8 cuboctahedra. There are four shorter (2.79 Å) and four longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Be and eight equivalent Ga atoms to form GaBe4Ga8 cuboctahedra that share corners with four equivalent GaBe4Ga8 cuboctahedra, corners with eight equivalent BeGa12 cuboctahedra, edges with twenty-four GaBe4Ga8 cuboctahedra, faces with six equivalent BeGa12 cuboctahedra, and faces with twelve GaBe4Ga8 cuboctahedra.
DOI: 10.17188/1725127
title: Materials Data on Li7Mn4(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: 10.17188/1725129
title: Materials Data on SiPt3 by Materials Project

description: Pt3Si crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.45 Å. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four Si4- atoms. All Pt–Si bond lengths are 2.75 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Pt+1.33+ atoms. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to eight Pt+1.33+ atoms. All Si–Pt bond lengths are 2.45 Å.
DOI: 10.17188/1725130
title: Materials Data on ScAg2Sn by Materials Project

description: ScAg2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAg2Sn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ag atoms. Both Sc–Ag bond lengths are 2.71 Å. Ag is bonded in a linear geometry to one Sc and one Sn atom. The Ag–Sn bond length is 2.70 Å. Sn is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1725131
title: Materials Data on LiErSe2 by Materials Project

description: LiErSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.76 Å) and four longer (2.86 Å) Li–Se bond lengths. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with four equivalent ErSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.76 Å) and four longer (2.86 Å) Er–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeLi2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Er3+ atoms to form SeLi4Er2 octahedra that share corners with six equivalent SeLi4Er2 octahedra and edges with twelve SeLi2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1725132
title: Materials Data on Er2Re3Si5 by Materials Project

description: Er2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.84–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.47–2.55 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Er3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.76 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.69 Å.
DOI: 10.17188/1725133
title: Materials Data on Ba(GaAs)2 by Materials Project

description: Ba(GaAs)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six As3- atoms to form distorted edge-sharing BaAs6 pentagonal pyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.47 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.60 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–101°. In the second As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 26–101°.
DOI: 10.17188/1725134
title: Materials Data on Dy3Co2Si3 by Materials Project

description: Dy3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five Si4- atoms to form DySi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent DySi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Dy–Si bond distances ranging from 2.86–3.23 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Dy–Si bond distances ranging from 2.93–3.25 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent DySi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent DySi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.33–2.60 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Dy3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Dy3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.78 Å.
DOI: 10.17188/1725135
title: Materials Data on Li5NiO3F 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: 10.17188/1725136
title: Materials Data on YSi2 by Materials Project

description: YSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.83–3.04 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Y–Si bond distances ranging from 2.89–3.22 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.30 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Y–Si bond distances ranging from 3.00–3.56 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Y and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.30–2.54 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Y and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.24–2.45 Å. In the third Si site, Si is bonded to four Y and two Si atoms to form distorted edge-sharing SiY4Si2 octahedra. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Y and three Si atoms. The Si–Si bond length is 2.61 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Y and two Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Y and three Si atoms. The Si–Si bond length is 2.51 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two equivalent Y and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Y and two Si atoms.
DOI: 10.17188/1725137
title: Materials Data on W21S8 by Materials Project

description: W21S8 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two W21S8 ribbons oriented in the (0, 0, 1) direction. there are six inequivalent W sites. In the first W site, W is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.54 Å) and two longer (2.57 Å) W–S bond lengths. In the second W site, W is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.46 Å) and one longer (2.53 Å) W–S bond lengths. In the third W site, W is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) W–S bond lengths. In the fourth W site, W is bonded in a 1-coordinate geometry to one S atom. The W–S bond length is 2.62 Å. In the fifth W site, W is bonded in a 2-coordinate geometry to two equivalent S atoms. Both W–S bond lengths are 2.43 Å. In the sixth W site, W is bonded in a square co-planar geometry to four equivalent S atoms. All W–S bond lengths are 2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to seven W atoms. In the second S site, S is bonded in a 7-coordinate geometry to seven W atoms.
DOI: 10.17188/1725138
title: Materials Data on Sr3FeN3 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: 10.17188/1725140
title: Materials Data on Si2H2O3 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: 10.17188/1725141
title: Materials Data on AlP2H2O9 by Materials Project

description: (AlP2(HO4)2)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of three water molecules and one AlP2(HO4)2 framework. In the AlP2(HO4)2 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.93 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the third O site, O is bonded in a linear geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.
DOI: 10.17188/1725144
title: Materials Data on Ce3(SiNi)4 by Materials Project

description: Ce3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six Si4- atoms to form distorted CeSi6 pentagonal pyramids that share corners with four equivalent CeSi6 pentagonal pyramids, corners with eight equivalent NiSi4 tetrahedra, edges with two equivalent CeSi6 pentagonal pyramids, edges with four equivalent NiSi4 tetrahedra, and faces with two equivalent CeSi6 pentagonal pyramids. All Ce–Si bond lengths are 3.06 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.08 Å. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.30 Å) and one longer (2.36 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent CeSi6 pentagonal pyramids, corners with four equivalent NiSi4 tetrahedra, edges with four equivalent CeSi6 pentagonal pyramids, and edges with four equivalent NiSi4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.38 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Ni+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ce3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1725145
title: Materials Data on Ba4SnGe2(S4Br)2 by Materials Project

description: Ba4Ge2SnS8Br2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.53 Å. There are one shorter (3.33 Å) and one longer (3.50 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.55 Å. There are one shorter (3.35 Å) and one longer (3.45 Å) Ba–Br bond lengths. Sn2+ is bonded to five S2- and one Br1- atom to form distorted SnS5Br octahedra that share corners with three equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.67–3.16 Å. The Sn–Br bond length is 3.12 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share an edgeedge with one SnS5Br octahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent SnS5Br octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ge–S bond distances ranging from 2.20–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Sn2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded to four equivalent Ba2+, one Sn2+, and one Ge4+ atom to form distorted corner-sharing SBa4SnGe octahedra. The corner-sharing octahedral tilt angles are 30°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1725146
title: Materials Data on H8S2N2O3 by Materials Project

description: (NH4)2S2O3 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules and two thiosulfuric acid molecules.
DOI: 10.17188/1725148
title: Materials Data on SrCaMnRuO6 by Materials Project

description: SrCaMnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.77 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mn2+, and one Ru6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Mn2+, and one Ru6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Mn2+, and one Ru6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Mn2+, and one Ru6+ atom.