cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655213
title: Materials Data on KZnP(CO3)2 by Materials Project

description: KZnP(CO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. Zn2+ is bonded in a distorted tetrahedral geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.59 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Zn2+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1655214
title: Materials Data on Co5Te4(ClO6)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: 10.17188/1655215
title: Materials Data on Li5MnF8 by Materials Project

description: Li5MnF8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–F bond distances ranging from 1.99–2.23 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with two equivalent MnF6 octahedra and edges with eight equivalent LiF6 octahedra. All Li–F bond lengths are 2.01 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share edges with ten LiF6 octahedra. There is four shorter (1.89 Å) and two longer (2.10 Å) Mn–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form a mixture of corner and edge-sharing FLi5 square pyramids. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Mn3+ atom to form a mixture of corner and edge-sharing FLi4Mn square pyramids. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mn3+ atom.
DOI: 10.17188/1655216
title: Materials Data on Rb2UF7 by Materials Project

description: Rb2UF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.54–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.61–3.24 Å. U5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of U–F bond distances ranging from 2.08–2.11 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one U5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+ and one U5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one U5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one U5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U5+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Rb1+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one U5+ atom.
DOI: 10.17188/1655217
title: Materials Data on Ca4(CuO2)5 by Materials Project

description: Ca4Cu5O10 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.42 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms.
DOI: 10.17188/1655218
title: Materials Data on Sr3LaCr2(MoO6)2 by Materials Project

description: Sr3LaCr2(MoO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.17 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.08 Å. There are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mo–O bond distances ranging from 1.99–2.03 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Mo–O bond distances ranging from 2.04–2.09 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mo+4.50+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom.
DOI: 10.17188/1655219
title: Materials Data on Ba(GeAu)2 by Materials Project

description: Ba(AuGe)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Au and eight equivalent Ge atoms. There are four shorter (3.53 Å) and four longer (3.59 Å) Ba–Au bond lengths. All Ba–Ge bond lengths are 3.60 Å. Au is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Ge atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Au–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to four equivalent Ba and four equivalent Au atoms.
DOI: 10.17188/1655220
title: Materials Data on Bi2Se3O10 by Materials Project

description: Bi2Se3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.89 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Bi5+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi5+ and one Se+3.33+ atom.
DOI: 10.17188/1655221
title: Materials Data on Mg2GaCu by Materials Project

description: Mg2CuGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2CuGa ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Cu and one Ga atom. The Mg–Cu bond length is 2.51 Å. The Mg–Ga bond length is 2.73 Å. Cu is bonded in a linear geometry to two equivalent Mg atoms. Ga is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1655222
title: Materials Data on K5Bi4 by Materials Project

description: K5Bi4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.83–3.88 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.80–3.93 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.75–3.88 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.77–3.87 Å. In the fifth K site, K is bonded in a distorted square co-planar geometry to four Bi atoms. There are two shorter (3.61 Å) and two longer (3.64 Å) K–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to eight K and one Bi atom. The Bi–Bi bond length is 3.01 Å. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight K and one Bi atom. The Bi–Bi bond length is 3.01 Å. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two Bi atoms. The Bi–Bi bond length is 3.04 Å. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two Bi atoms.
DOI: 10.17188/1655223
title: Materials Data on RbPbCl3 by Materials Project

description: RbPbCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent PbCl6 octahedra. All Rb–Cl bond lengths are 4.05 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent PbCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Cl bond lengths are 2.86 Å. Cl1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1655224
title: Materials Data on N2 by Materials Project

description: N2 is beta Sn-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. N is bonded to six equivalent N atoms to form a mixture of distorted edge, corner, and face-sharing NN6 pentagonal pyramids. There is four shorter (1.90 Å) and two longer (1.91 Å) N–N bond length.
DOI: 10.17188/1655225
title: Materials Data on NaLa(WO4)2 by Materials Project

description: NaLa(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.61 Å) Na–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.55 Å) La–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one W6+ atom.
DOI: 10.17188/1655226
title: Materials Data on Th7Se12 by Materials Project

description: Th7Se12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine Se atoms. There are three shorter (2.93 Å) and six longer (3.25 Å) Th–Se bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.12 Å. In the third Th site, Th is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Th–Se bond distances ranging from 2.91–3.19 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded to four Th atoms to form SeTh4 tetrahedra that share corners with four equivalent SeTh4 tetrahedra, corners with nine SeTh5 trigonal bipyramids, and edges with eight SeTh5 trigonal bipyramids. In the second Se site, Se is bonded to five Th atoms to form distorted SeTh5 trigonal bipyramids that share corners with two equivalent SeTh4 tetrahedra, corners with eleven SeTh5 trigonal bipyramids, edges with four equivalent SeTh4 tetrahedra, and edges with eight SeTh5 trigonal bipyramids. In the third Se site, Se is bonded to five Th atoms to form distorted SeTh5 trigonal bipyramids that share corners with five equivalent SeTh4 tetrahedra, corners with ten SeTh5 trigonal bipyramids, edges with two equivalent SeTh4 tetrahedra, and edges with eight SeTh5 trigonal bipyramids. In the fourth Se site, Se is bonded to five Th atoms to form distorted SeTh5 trigonal bipyramids that share corners with two equivalent SeTh4 tetrahedra, corners with thirteen SeTh5 trigonal bipyramids, edges with two equivalent SeTh4 tetrahedra, and edges with eight SeTh5 trigonal bipyramids.
DOI: 10.17188/1655227
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.75 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1655228
title: Materials Data on Mg2GeB2Ir5 by Materials Project

description: Mg2Ir5B2Ge crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ir bond distances ranging from 2.76–2.97 Å. There are one shorter (2.68 Å) and two longer (2.88 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ir bond distances ranging from 2.76–2.97 Å. There are one shorter (2.68 Å) and two longer (2.88 Å) Mg–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four Mg, two equivalent B, and two equivalent Ge atoms. Both Ir–B bond lengths are 2.18 Å. Both Ir–Ge bond lengths are 2.60 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. All B–Ir bond lengths are 2.18 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. Both B–Ir bond lengths are 2.24 Å. Ge is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1655229
title: Materials Data on UH24C8N2(Cl2O)2 by Materials Project

description: UO2Cl4(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two UO2Cl4 clusters. In each UO2Cl4 cluster, U6+ is bonded in a distorted octahedral geometry to two equivalent O2- and four Cl1- atoms. Both U–O bond lengths are 1.82 Å. There are two shorter (2.66 Å) and two longer (2.69 Å) U–Cl bond lengths. O2- is bonded in a single-bond geometry to one U6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one U6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1655230
title: Materials Data on Ba3(Ge4Ir)4 by Materials Project

description: Ba3(IrGe4)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to two equivalent Ir and sixteen Ge atoms. Both Ba–Ir bond lengths are 3.65 Å. There are a spread of Ba–Ge bond distances ranging from 3.53–3.58 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ir and sixteen Ge atoms. All Ba–Ir bond lengths are 3.87 Å. There are eight shorter (3.61 Å) and eight longer (3.74 Å) Ba–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three Ba and six Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Ba, two equivalent Ir, and two Ge atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms.
DOI: 10.17188/1655231
title: Materials Data on SrCaCuO3 by Materials Project

description: SrCaCuO3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with five equivalent CaO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.44–2.61 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with four equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with five equivalent SrO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Cu2+ atom to form distorted OSrCa4Cu octahedra that share corners with eleven OSr2Ca2Cu2 octahedra, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Cu2+ atom to form OSr4CaCu octahedra that share corners with eleven OSr2Ca2Cu2 octahedra, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form OSr2Ca2Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with two equivalent OSr2Ca2Cu2 octahedra, and faces with four OSrCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 5–62°.