cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731186
title: Materials Data on Dy4Ga12Ni by Materials Project

description: Dy4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Dy–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Ni–Ga bond lengths are 2.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent NiGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.81 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1731187
title: Materials Data on Li6FeCo9O20 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: 10.17188/1731188
title: Materials Data on Ca2Fe2O5 by Materials Project

description: Ca2Fe2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.62 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.86–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent OCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 trigonal pyramids, edges with two equivalent OCa4Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent OCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 trigonal pyramids, edges with two equivalent OCa4Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form OCa2Fe2 trigonal pyramids that share corners with eight OCa4Fe2 octahedra and an edgeedge with one OCa2Fe2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–81°.
DOI: 10.17188/1731189
title: Materials Data on Gd2Cr2O5 by Materials Project

description: Gd2Cr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.53 Å. In the second Gd3+ site, Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, faces with four equivalent GdO12 cuboctahedra, and faces with eight equivalent CrO5 square pyramids. There are four shorter (2.77 Å) and eight longer (2.78 Å) Gd–O bond lengths. Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five equivalent CrO5 square pyramids and faces with four equivalent GdO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (2.01 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Gd3+ and two equivalent Cr2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1731190
title: Materials Data on CoTeMoO6 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: 10.17188/1731191
title: Materials Data on Na2PdW6S2(NO3)2 by Materials Project

description: Na2W6PdS2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The Na–N bond length is 2.37 Å. There are one shorter (2.23 Å) and one longer (2.36 Å) Na–O bond lengths. There are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.26 Å. In the second W3+ site, W3+ is bonded in a bent 150 degrees geometry to one N3- and one O2- atom. The W–N bond length is 1.96 Å. The W–O bond length is 2.22 Å. In the third W3+ site, W3+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The W–N bond length is 1.86 Å. The W–O bond length is 2.19 Å. Pd2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Pd–S bond lengths are 2.27 Å. N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and two W3+ atoms. S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd2+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one W3+, and one S2- atom.
DOI: 10.17188/1731192
title: Materials Data on Cs2MgGe3Se8 by Materials Project

description: Cs2MgGe3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.10 Å. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Mg–Se bond distances ranging from 2.60–2.62 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.44 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent MgSe4 tetrahedra and corners with two GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.46 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Mg2+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+, one Mg2+, and one Ge4+ atom.
DOI: 10.17188/1731193
title: Materials Data on Gd2ZnHg by Materials Project

description: Gd2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Gd–Hg bond lengths are 3.19 Å. All Gd–Zn bond lengths are 3.19 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1731194
title: Materials Data on UCoNiGe2 by Materials Project

description: UCoNiGe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Co, four equivalent Ni, and eight Ge atoms. All U–Co bond lengths are 3.02 Å. All U–Ni bond lengths are 3.20 Å. There are four shorter (3.08 Å) and four longer (3.21 Å) U–Ge bond lengths. Co is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Co–Ge bond lengths are 2.40 Å. Ni is bonded in a 5-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.28 Å) and four longer (2.36 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Co, and one Ni atom. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ni atoms.
DOI: 10.17188/1731196
title: Materials Data on Li2IrO3 by Materials Project

description: Li2IrO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.13 Å) and four longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent IrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.10 Å) and four longer (2.14 Å) Li–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1731197
title: Materials Data on Y2MgIr by Materials Project

description: MgY2Ir crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgY2Ir ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Y atoms. Both Mg–Y bond lengths are 3.33 Å. Y is bonded in a distorted linear geometry to one Mg and one Ir atom. The Y–Ir bond length is 2.43 Å. Ir is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1731199
title: Materials Data on Pm3I by Materials Project

description: Pm3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent I atoms to form a mixture of distorted corner and edge-sharing PmI4 cuboctahedra. All Pm–I bond lengths are 3.65 Å. In the second Pm site, Pm is bonded in a square co-planar geometry to four equivalent I atoms. All Pm–I bond lengths are 3.46 Å. I is bonded to twelve Pm atoms to form a mixture of corner, edge, and face-sharing IPm12 cuboctahedra.
DOI: 10.17188/1731200
title: Materials Data on Sr5(FeN2)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: 10.17188/1731201
title: Materials Data on LiV2OF5 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: 10.17188/1731202
title: Materials Data on Ca2S2O9 by Materials Project

description: Ca2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.67 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom.
DOI: 10.17188/1731203
title: Materials Data on Li4(NiO2)5 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: 10.17188/1731204
title: Materials Data on YSi by Materials Project

description: YSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded to five Si atoms to form a mixture of edge and corner-sharing YSi5 square pyramids. There are four shorter (2.91 Å) and one longer (3.00 Å) Y–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a trigonal planar geometry to three equivalent Y atoms. In the second Si site, Si is bonded to six equivalent Y atoms to form a mixture of distorted edge, corner, and face-sharing SiY6 pentagonal pyramids.
DOI: 10.17188/1731205
title: Materials Data on UBr4(NO2)2 by Materials Project

description: UO2(NO)2(Br)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules; two nitroxyl molecules; and one pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecule.
DOI: 10.17188/1731206
title: Materials Data on Ce3Ge13Ru4 by Materials Project

description: Ce3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Ce–Ru bond lengths are 3.21 Å. There are eight shorter (3.17 Å) and four longer (3.24 Å) Ce–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Ce, two equivalent Ru, and two Ge atoms. There are one shorter (2.69 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1731207
title: Materials Data on Er2Sc3Si4 by Materials Project

description: Er2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.31 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sc–Si bond distances ranging from 2.78–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.
DOI: 10.17188/1731208
title: Materials Data on TiTc2Ge by Materials Project

description: TiTc2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ti–Tc bond lengths are 2.67 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Ge4+ atoms. All Tc–Ge bond lengths are 2.67 Å. Ge4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1731209
title: Materials Data on Mn2AsO5 by Materials Project

description: Mn2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Mn–O bond distances ranging from 2.01–2.13 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.50+ and one As5+ atom.
DOI: 10.17188/1731210
title: Materials Data on Cs2MoS3O by Materials Project

description: Cs2MoOS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Cs–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Mo–S bond lengths are 2.22 Å. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1731211
title: Materials Data on Sr(CO2)2 by Materials Project

description: SrC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two SrC2O4 ribbons oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.94 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.31 Å) and one longer (1.33 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom.