cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744743
title: Materials Data on Fe3(PO5)2 by Materials Project

description: Fe3(PO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.01 Å) and two longer (2.04 Å) Fe–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms.
DOI: 10.17188/1744744
title: Materials Data on TiWC2 by Materials Project

description: WTiC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent C4- atoms to form TiC6 octahedra that share corners with six equivalent WC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–C bond lengths are 2.17 Å. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–C bond lengths are 2.18 Å. C4- is bonded to three equivalent Ti4+ and three equivalent W4+ atoms to form a mixture of edge and corner-sharing CTi3W3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744745
title: Materials Data on KAl(SiO3)3 by Materials Project

description: (KAlSi3O8)2O2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one water molecule and one KAlSi3O8 sheet oriented in the (0, 0, 1) direction. In the KAlSi3O8 sheet, K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.99 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) Al–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.68 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1744746
title: Materials Data on Sr2H6Pt by Materials Project

description: Sr2PtH6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve H+0.33- atoms. There are a spread of Sr–H bond distances ranging from 2.45–2.88 Å. Pt2- is bonded to six H+0.33- atoms to form distorted corner-sharing PtH6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Pt–H bond distances ranging from 1.67–2.29 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Pt2- atom. In the second H+0.33- site, H+0.33- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing HSr4 tetrahedra. In the third H+0.33- site, H+0.33- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and two equivalent Pt2- atoms.
DOI: 10.17188/1744747
title: Materials Data on BaPO4 by Materials Project

description: BaPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.33 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.22 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.42 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the third O site, O is bonded in a single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom.
DOI: 10.17188/1744748
title: Materials Data on Co(ReO4)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: 10.17188/1744749
title: Materials Data on Na4Al3Si3ClO12 by Materials Project

description: Na4Al3Si3O12Cl crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.48 Å. The Na–Cl bond length is 2.78 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. The Na–Cl bond length is 2.78 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaClO3 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaClO3 tetrahedra, and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaClO3 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.
DOI: 10.17188/1744751
title: Materials Data on Li2Mn4OF8 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: 10.17188/1744753
title: Materials Data on Na5Ni2P(CO4)4 by Materials Project

description: Na5Ni2P(CO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–87°. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–85°. There are two shorter (2.42 Å) and four longer (2.45 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–87°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NaO6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with five NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom.
DOI: 10.17188/1744754
title: Materials Data on Li11V16O32 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: 10.17188/1744755
title: Materials Data on Li3MnF7 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: 10.17188/1744756
title: Materials Data on K2RbNdI6 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: 10.17188/1744758
title: Materials Data on HgP2PdO7 by Materials Project

description: PdHgP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.06 Å) Pd–O bond lengths. Hg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+, one Hg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pd2+, one Hg2+, and one P5+ atom.
DOI: 10.17188/1744759
title: Materials Data on AsS2XeN2F13 by Materials Project

description: XeN2S2F7AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four XeN2S2F7 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeN2S2F7 cluster, Xe is bonded in a linear geometry to two N atoms. There are one shorter (2.18 Å) and one longer (2.56 Å) Xe–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to one Xe and one S atom. The N–S bond length is 1.56 Å. In the second N site, N is bonded in a distorted single-bond geometry to one Xe and one S atom. The N–S bond length is 1.42 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal bipyramidal geometry to one N and four F atoms. There are a spread of S–F bond distances ranging from 1.57–1.63 Å. In the second S site, S is bonded in a distorted trigonal pyramidal geometry to one N and three F atoms. All S–F bond lengths are 1.57 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one S atom. In the fourth F site, F is bonded in a single-bond geometry to one S atom. In the fifth F site, F is bonded in a single-bond geometry to one S atom. In the sixth F site, F is bonded in a single-bond geometry to one S atom. In the seventh F site, F is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1744760
title: Materials Data on Sb3NF10 by Materials Project

description: Sb3NF10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb3NF10 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–2.48 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.26 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to five F1- atoms to form corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–2.29 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of N–F bond distances ranging from 2.74–2.92 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sb+4.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one N3- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one N3- atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.33+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and two equivalent N3- atoms.
DOI: 10.17188/1744761
title: Materials Data on GaN 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: 10.17188/1744762
title: Materials Data on Hf2Be17 by Materials Project

description: Be17Hf2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. There are a spread of Be–Be bond distances ranging from 2.09–2.39 Å. The Be–Hf bond length is 2.59 Å. In the second Be site, Be is bonded to ten Be and two equivalent Hf atoms to form BeHf2Be10 cuboctahedra that share corners with twenty-two BeHf2Be10 cuboctahedra, edges with ten BeHf3Be9 cuboctahedra, and faces with eighteen BeHf2Be10 cuboctahedra. There are four shorter (2.14 Å) and four longer (2.17 Å) Be–Be bond lengths. Both Be–Hf bond lengths are 2.82 Å. In the third Be site, Be is bonded to ten Be and two Hf atoms to form a mixture of distorted face, edge, and corner-sharing BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.13–2.34 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Be–Hf bond lengths. In the fourth Be site, Be is bonded to nine Be and three Hf atoms to form a mixture of distorted face, edge, and corner-sharing BeHf3Be9 cuboctahedra. Both Be–Be bond lengths are 2.14 Å. There are a spread of Be–Hf bond distances ranging from 2.74–2.87 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to eighteen Be atoms. In the second Hf site, Hf is bonded in a 8-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1744763
title: Materials Data on Sr2MnCrO6 by Materials Project

description: Sr2MnCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm 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 SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent MnO6 octahedra. There are ten shorter (2.74 Å) and two longer (2.75 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 twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent MnO6 octahedra. There are two shorter (2.74 Å) and ten longer (2.75 Å) Sr–O bond lengths. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.95 Å) Cr–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CrO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Cr6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cr6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn2+ atoms.