cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193763
title: Materials Data on Sr3NiIrO6 by Materials Project

description: Sr3NiIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Ir–O bond lengths are 2.04 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. All Ni–O bond lengths are 2.20 Å. O2- is bonded to four equivalent Sr2+, one Ir4+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1193764
title: Materials Data on ErNiO3 by Materials Project

description: ErNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.58 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ni–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Ni3+ atoms to form distorted corner-sharing OEr2Ni2 trigonal pyramids.
DOI: 10.17188/1193766
title: Materials Data on Ba2MgWO6 by Materials Project

description: Ba2MgWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. All Ba–O bond lengths are 2.91 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mg2+, and one W6+ atom.
DOI: 10.17188/1193767
title: Materials Data on LiMoP2O7 by Materials Project

description: LiMoP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom.
DOI: 10.17188/1193768
title: Materials Data on Li2MnO3 by Materials Project

description: Li2MnO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the second 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 MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.04 Å) and four longer (2.18 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 LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn4+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn4+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1193769
title: Materials Data on LaVO4 by Materials Project

description: LaVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.99 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one V5+ atom.
DOI: 10.17188/1193770
title: Materials Data on Ba2Mn(BO2)6 by Materials Project

description: Ba2Mn(BO2)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. Mn2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.25 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Mn2+, and one B3+ atom.
DOI: 10.17188/1193771
title: Materials Data on Ba(NiO2)4 by Materials Project

description: Ba(NiO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.69 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.02 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.
DOI: 10.17188/1193772
title: Materials Data on Ba2MnTeO6 by Materials Project

description: Ba2MnTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 2.95 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.20 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mn2+, and one Te6+ atom.
DOI: 10.17188/1193773
title: Materials Data on LuVO4 by Materials Project

description: LuVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.25 Å) and four longer (2.42 Å) Lu–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one V5+ atom.
DOI: 10.17188/1193774
title: Materials Data on CsMnO4 by Materials Project

description: CsMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share corners with two equivalent MnO4 tetrahedra, edges with six equivalent CsO12 cuboctahedra, edges with five equivalent MnO4 tetrahedra, and faces with four equivalent CsO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.19–3.54 Å. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent CsO12 cuboctahedra and edges with five equivalent CsO12 cuboctahedra. All Mn–O bond lengths are 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mn7+ atom.
DOI: 10.17188/1193775
title: Materials Data on Ba2FeMoO6 by Materials Project

description: Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. All Ba–O bond lengths are 2.89 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.03 Å) Mo–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mo6+, and one Fe2+ atom.
DOI: 10.17188/1193776
title: Materials Data on TlV3O8 by Materials Project

description: V3TlO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–1.99 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–1.93 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.
DOI: 10.17188/1193777
title: Materials Data on LiMnPO4 by Materials Project

description: LiMnPO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn2+, and one P5+ atom.
DOI: 10.17188/1193778
title: Materials Data on Sr4Mn3O10 by Materials Project

description: Sr4Mn3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.96 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.82–2.12 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1193779
title: Materials Data on NaMn7O12 by Materials Project

description: NaMn7O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Na–O bond lengths are 2.70 Å. There are two inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Mn–O bond lengths are 1.98 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.95 Å. O2- is bonded in a 3-coordinate geometry to one Na1+ and three Mn+3.29+ atoms.
DOI: 10.17188/1193780
title: Materials Data on Te by Materials Project

description: Te is alpha Selenium structured and crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Te ribbon oriented in the (0, 0, 1) direction. Te is bonded in a distorted water-like geometry to two equivalent Te atoms. Both Te–Te bond lengths are 2.89 Å.
DOI: 10.17188/1193781
title: Materials Data on ReO3 by Materials Project

description: ReO3 is alpha Rhenium trioxide structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Re6+ is bonded to six equivalent O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Re–O bond lengths are 1.90 Å. O2- is bonded in a linear geometry to two equivalent Re6+ atoms.
DOI: 10.17188/1193782
title: Materials Data on CaAs3 by Materials Project

description: CaAs3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight As+0.67- atoms. There are a spread of Ca–As bond distances ranging from 3.02–3.33 Å. There are three inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded to one Ca2+ and three As+0.67- atoms to form distorted AsCaAs3 tetrahedra that share corners with six equivalent AsCa4As2 pentagonal pyramids and corners with five equivalent AsCa3As2 trigonal bipyramids. There are a spread of As–As bond distances ranging from 2.47–2.51 Å. In the second As+0.67- site, As+0.67- is bonded to four equivalent Ca2+ and two As+0.67- atoms to form distorted AsCa4As2 pentagonal pyramids that share corners with four equivalent AsCa4As2 pentagonal pyramids, corners with six equivalent AsCaAs3 tetrahedra, corners with seven equivalent AsCa3As2 trigonal bipyramids, edges with four equivalent AsCa4As2 pentagonal pyramids, and edges with three equivalent AsCa3As2 trigonal bipyramids. The As–As bond length is 2.50 Å. In the third As+0.67- site, As+0.67- is bonded to three equivalent Ca2+ and two As+0.67- atoms to form distorted AsCa3As2 trigonal bipyramids that share corners with seven equivalent AsCa4As2 pentagonal pyramids, corners with five equivalent AsCaAs3 tetrahedra, corners with two equivalent AsCa3As2 trigonal bipyramids, edges with three equivalent AsCa4As2 pentagonal pyramids, and edges with two equivalent AsCa3As2 trigonal bipyramids. The As–As bond length is 2.51 Å.
DOI: 10.17188/1193783
title: Materials Data on VPO5 by Materials Project

description: VOPO4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one VOPO4 sheet oriented in the (0, 0, 1) direction. V5+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and four longer (1.92 Å) V–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO5 square pyramids. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1193784
title: Materials Data on SrMnO3 by Materials Project

description: SrMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are six shorter (2.77 Å) and six longer (2.82 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (2.77 Å) and six longer (2.90 Å) Sr–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms.