cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758887
title: Materials Data on KVOF3 by Materials Project

description: KVOF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both K–O bond lengths are 2.84 Å. There are a spread of K–F bond distances ranging from 2.74–2.94 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 2.89 Å. There are a spread of K–F bond distances ranging from 2.74–2.97 Å. V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.90–2.21 Å. O2- is bonded in a distorted single-bond geometry to two K1+ and one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent V4+ atoms.
DOI: 10.17188/1758888
title: Materials Data on Na2RhS2O11 by Materials Project

description: Na2RhS2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one RhO5 square pyramid and corners with three SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.82 Å. Rh is bonded to five O atoms to form RhO5 square pyramids that share corners with four SO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Rh–O bond distances ranging from 1.86–2.08 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent RhO5 square pyramids and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent RhO5 square pyramids and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rh and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Rh, and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rh and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Rh atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Rh, and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom.
DOI: 10.17188/1758889
title: Materials Data on Sb2H5C3SCl6O5F3 by Materials Project

description: CH3CSb2H2SO5Cl6CF3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two fluoroform molecules, two methane molecules, and two CSb2H2SO5Cl6 clusters. In each CSb2H2SO5Cl6 cluster, C+3.33+ is bonded in a trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.48 Å. Sb3+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.25 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one C+3.33+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.43 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one C+3.33+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1758890
title: Materials Data on Li8MnO6 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: 10.17188/1758891
title: Materials Data on LaCeCu12 by Materials Project

description: CeLaCu12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.37 Å. La is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.38 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.10 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–3.09 Å. In the third Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with ten CuLaCe2Cu9 cuboctahedra, edges with four CuLa2CeCu9 cuboctahedra, and faces with ten CuLa2CeCu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.61 Å. In the fourth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with ten CuLa2CeCu9 cuboctahedra, edges with four CuLaCe2Cu9 cuboctahedra, and faces with ten CuLaCe2Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to one Ce, two equivalent La, and eight Cu atoms. There are two shorter (2.50 Å) and one longer (2.87 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded in a 3-coordinate geometry to two equivalent Ce, one La, and eight Cu atoms. There are two shorter (2.49 Å) and one longer (2.84 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.03 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Cu atoms. There are two shorter (2.45 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with eleven CuLa2CeCu9 cuboctahedra, edges with five CuLa2CeCu9 cuboctahedra, and faces with nine CuLaCe2Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.60 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with eleven CuLaCe2Cu9 cuboctahedra, edges with five CuLaCe2Cu9 cuboctahedra, and faces with nine CuLa2CeCu9 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.59 Å) Cu–Cu bond lengths.
DOI: 10.17188/1758892
title: Materials Data on Sr2Fe2O5 by Materials Project

description: Sr2Fe2O5 crystallizes in the monoclinic C2/m 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 2.41–3.22 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 4–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent OSr4Fe2 octahedra, corners with four equivalent OSr2Fe2 trigonal pyramids, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent OSr4Fe2 octahedra, corners with four equivalent OSr2Fe2 trigonal pyramids, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Fe3+ atoms to form OSr2Fe2 trigonal pyramids that share corners with eight OSr4Fe2 octahedra and an edgeedge with one OSr2Fe2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–74°.
DOI: 10.17188/1758893
title: Materials Data on Ti3Si6N11 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: 10.17188/1758894
title: Materials Data on SbTeRh by Materials Project

description: RhSbTe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh3+ is bonded to three equivalent Sb1- and three equivalent Te2- atoms to form RhSb3Te3 octahedra that share corners with twelve equivalent RhSb3Te3 octahedra, corners with three equivalent SbTeRh3 trigonal pyramids, and corners with three equivalent TeSbRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Rh–Sb bond lengths are 2.67 Å. All Rh–Te bond lengths are 2.70 Å. Sb1- is bonded to three equivalent Rh3+ and one Te2- atom to form distorted SbTeRh3 trigonal pyramids that share corners with three equivalent RhSb3Te3 octahedra, corners with six equivalent SbTeRh3 trigonal pyramids, and corners with nine equivalent TeSbRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Te bond length is 2.85 Å. Te2- is bonded to three equivalent Rh3+ and one Sb1- atom to form distorted TeSbRh3 trigonal pyramids that share corners with three equivalent RhSb3Te3 octahedra, corners with six equivalent TeSbRh3 trigonal pyramids, and corners with nine equivalent SbTeRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.
DOI: 10.17188/1758895
title: Materials Data on Ga2FeNi9 by Materials Project

description: FeNi9Ga2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with twelve NiFe4Ni8 cuboctahedra. There are eight shorter (2.45 Å) and four longer (2.51 Å) Fe–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with twelve NiFe4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Fe2Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiFe4Ni8 cuboctahedra, edges with four equivalent FeNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa2Fe2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.54 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to two equivalent Fe, eight Ni, and two equivalent Ga atoms to form NiGa2Fe2Ni8 cuboctahedra that share corners with twelve NiGa2Fe2Ni8 cuboctahedra, edges with four equivalent FeNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiFe4Ni8 cuboctahedra, faces with two equivalent FeNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Ga bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa2Fe2Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Ga bond lengths are 2.51 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiFe4Ni8 cuboctahedra, a faceface with one FeNi12 cuboctahedra, faces with five equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.
DOI: 10.17188/1758896
title: Materials Data on K2CrH2Cl5O 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: 10.17188/1758897
title: Materials Data on BaCo(SeO3)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: 10.17188/1758898
title: Materials Data on CsSO3 by Materials Project

description: CsSO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are six shorter (3.26 Å) and three longer (3.49 Å) Cs–O bond lengths. S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.50 Å. O is bonded in a single-bond geometry to three equivalent Cs and one S atom.
DOI: 10.17188/1758899
title: Materials Data on LiCo3NiO8 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: 10.17188/1758900
title: Materials Data on Sm(ZnGa)2 by Materials Project

description: Sm(ZnGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ga atoms. All Sm–Zn bond lengths are 3.42 Å. All Sm–Ga bond lengths are 3.20 Å. Zn is bonded to four equivalent Sm and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing ZnSm4Ga4 tetrahedra. All Zn–Ga bond lengths are 2.56 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Zn, and one Ga atom. The Ga–Ga bond length is 2.46 Å.
DOI: 10.17188/1758901
title: Materials Data on CsDyN4O15 by Materials Project

description: CsDyN4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 3-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.66 Å. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.54 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one Dy, and one N atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs, one Dy, and one N atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cs, one Dy, and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one N atom. In the seventh O site, O is bonded in a water-like geometry to one Dy and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cs and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cs, one Dy, and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cs, one Dy, and one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.33 Å) O–O bond length. In the fourteenth O site, O is bonded in a water-like geometry to one Dy and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1758902
title: Materials Data on Mg4MnN4 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: 10.17188/1758903
title: Materials Data on Ca2PrBeO5 by Materials Project

description: Ca2BePrO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.79 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Be2+, and one Pr4+ atom. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Pr4+ atoms to form distorted corner-sharing OCa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Be2+, and one Pr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+, one Be2+, and two equivalent Pr4+ atoms.
DOI: 10.17188/1758904
title: Materials Data on SrCu2Se2(ClO3)2 by Materials Project

description: SrCu2Se2(O3Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.89 Å. There are one shorter (2.91 Å) and one longer (2.96 Å) Sr–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.33–3.07 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.75–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Sr2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.