cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705535
title: Materials Data on InPt by Materials Project

description: PtIn is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pt2- is bonded in a 12-coordinate geometry to six equivalent In2+ atoms. All Pt–In bond lengths are 2.83 Å. In2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1705536
title: Materials Data on VRe2Mo by Materials Project

description: VMoRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VMoRe2 ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Re atoms. Both V–Re bond lengths are 2.12 Å. Mo is bonded in a linear geometry to two equivalent Re atoms. Both Mo–Re bond lengths are 2.21 Å. Re is bonded in a linear geometry to one V and one Mo atom.
DOI: 10.17188/1705538
title: Materials Data on K3Ba by Materials Project

description: K3Ba crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Ba atoms to form distorted KK8Ba4 cuboctahedra that share corners with twelve equivalent KK8Ba4 cuboctahedra, edges with eight equivalent KK8Ba4 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with ten equivalent KK8Ba4 cuboctahedra. There are four shorter (4.44 Å) and four longer (4.77 Å) K–K bond lengths. All K–Ba bond lengths are 4.77 Å. In the second K site, K is bonded in a square co-planar geometry to eight equivalent K and four equivalent Ba atoms. All K–Ba bond lengths are 4.44 Å. Ba is bonded to twelve K atoms to form BaK12 cuboctahedra that share corners with four equivalent BaK12 cuboctahedra, edges with eight equivalent BaK12 cuboctahedra, edges with sixteen equivalent KK8Ba4 cuboctahedra, faces with four equivalent BaK12 cuboctahedra, and faces with eight equivalent KK8Ba4 cuboctahedra.
DOI: 10.17188/1705539
title: Materials Data on KH3CN by Materials Project

description: KNH3C crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ethyne molecules and one KNH3 sheet oriented in the (1, 0, 0) direction. In the KNH3 sheet, K1+ is bonded in a 3-coordinate geometry to two equivalent N3- and four H+0.33- atoms. There are one shorter (2.91 Å) and one longer (2.98 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.79–3.12 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and three H+0.33- atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom.
DOI: 10.17188/1705540
title: Materials Data on NaSbClOF3 by Materials Project

description: NaSbOClF3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Na–O bond length is 2.48 Å. There are a spread of Na–F bond distances ranging from 2.38–2.50 Å. Sb5+ is bonded in a 3-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sb–Cl bond lengths are 2.93 Å. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–F bond length. O2- is bonded in a distorted water-like geometry to one Na1+ and one Cl1- atom. The O–Cl bond length is 2.39 Å. Cl1- is bonded in a 3-coordinate geometry to two equivalent Sb5+ and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one Sb5+ atom.
DOI: 10.17188/1705541
title: Materials Data on KMnSn3O8 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: 10.17188/1705543
title: Materials Data on POsS by Materials Project

description: PSOs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os5+ is bonded to three equivalent P3- and three equivalent S2- atoms to form distorted OsP3S3 octahedra that share corners with eight equivalent OsP3S3 octahedra, corners with three equivalent POs3S tetrahedra, corners with three equivalent SPOs3 tetrahedra, and edges with two equivalent OsP3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Os–P bond distances ranging from 2.39–2.41 Å. There are one shorter (2.34 Å) and two longer (2.35 Å) Os–S bond lengths. P3- is bonded to three equivalent Os5+ and one S2- atom to form distorted POs3S tetrahedra that share corners with three equivalent OsP3S3 octahedra, corners with four equivalent POs3S tetrahedra, corners with nine equivalent SPOs3 tetrahedra, and an edgeedge with one POs3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. The P–S bond length is 2.28 Å. S2- is bonded to three equivalent Os5+ and one P3- atom to form SPOs3 tetrahedra that share corners with three equivalent OsP3S3 octahedra, corners with four equivalent SPOs3 tetrahedra, corners with nine equivalent POs3S tetrahedra, and an edgeedge with one SPOs3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°.
DOI: 10.17188/1705544
title: Materials Data on MnO2 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: 10.17188/1705545
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.08 Å) and four longer (2.11 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are four shorter (2.20 Å) and two longer (2.26 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Co–O bond distances ranging from 2.07–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1705546
title: Materials Data on Na4NiAg2S8N5O12 by Materials Project

description: (Na2Ag(S2O3)2)2NiN(N2)2 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of eight ammonia molecules, two azanylidynenickel molecules, and one Na2Ag(S2O3)2 framework. In the Na2Ag(S2O3)2 framework, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. Ag1+ is bonded to four equivalent S1- atoms to form edge-sharing AgS4 tetrahedra. All Ag–S bond lengths are 2.52 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one S1- atom. The S–S bond length is 2.14 Å. In the second S1- site, S1- is bonded in a trigonal non-coplanar geometry to one S1- and three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S1- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S1- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S1- atom.
DOI: 10.17188/1705547
title: Materials Data on Ba2LaCu3O7 by Materials Project

description: LaBa2Cu3O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.95 Å) Ba–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.57 Å) La–O bond lengths. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five CuO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.96 Å) and four longer (2.02 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five CuO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.96 Å) and four longer (2.02 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1705548
title: Materials Data on Ca2LaMn3O9 by Materials Project

description: Ca2LaMn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.93 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two equivalent Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.67+ atoms.
DOI: 10.17188/1705549
title: Materials Data on CaYAl3O7 by Materials Project

description: CaYAl3O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.05 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Al3+ atom to form distorted OCa2YAl tetrahedra that share corners with four OCa2YAl tetrahedra and an edgeedge with one OCaYAl2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Y3+, and one Al3+ atom. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OCaYAl2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms.
DOI: 10.17188/1705550
title: Materials Data on MgCu5 by Materials Project

description: MgCu5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Cu atoms to form MgCu12 cuboctahedra that share corners with six equivalent MgCu12 cuboctahedra, corners with twelve equivalent CuMg3Cu9 cuboctahedra, edges with six equivalent MgCu12 cuboctahedra, edges with twelve CuMg2Cu10 cuboctahedra, and faces with twenty CuMg2Cu10 cuboctahedra. All Mg–Cu bond lengths are 2.63 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. In the second Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg3Cu9 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. In the third Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg3Cu9 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.62 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to three equivalent Mg and nine Cu atoms to form distorted CuMg3Cu9 cuboctahedra that share corners with six equivalent MgCu12 cuboctahedra, corners with twelve CuMg3Cu9 cuboctahedra, edges with eighteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the fifth Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. Both Cu–Mg bond lengths are 2.63 Å. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. In the sixth Cu site, Cu is bonded to three equivalent Mg and nine Cu atoms to form distorted CuMg3Cu9 cuboctahedra that share corners with six equivalent MgCu12 cuboctahedra, corners with twelve equivalent CuMg3Cu9 cuboctahedra, edges with eighteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. All Cu–Mg bond lengths are 2.63 Å. There are one shorter (2.61 Å) and three longer (2.63 Å) Cu–Cu bond lengths.
DOI: 10.17188/1705552
title: Materials Data on KAlCO6 by Materials Project

description: KAlCO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.09 Å. Al is bonded to five O atoms to form corner-sharing AlO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.74–2.15 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Al, and one C atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Al atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Al, and one O atom.
DOI: 10.17188/1705553
title: Materials Data on LiCoSiO4 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: 10.17188/1705554
title: Materials Data on LiNiO2 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: 10.17188/1705555
title: Materials Data on Sr5Cr3ClO12 by Materials Project

description: Sr5(CrO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, 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 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. In the third Sr2+ site, 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 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.87 Å. In the fifth Sr2+ site, 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 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Cr5+ atom. Cl1- is bonded to six Sr2+ atoms to form distorted face-sharing ClSr6 octahedra.