cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689182
title: Materials Data on Ca4Al6WO16 by Materials Project

description: Ca4Al6WO16 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.04 Å. W6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.93 Å) W–O bond length. There are four 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 1.75–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. In the third 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 1.74–1.77 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms.
DOI: 10.17188/1689184
title: Materials Data on La2Ga7Au by Materials Project

description: La2AuGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Au and twelve Ga atoms. All La–Au bond lengths are 3.42 Å. There are a spread of La–Ga bond distances ranging from 3.38–3.49 Å. In the second La site, La is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of La–Ga bond distances ranging from 3.37–3.52 Å. Au is bonded in a 5-coordinate geometry to four equivalent La and five Ga atoms. There are one shorter (2.53 Å) and four longer (2.62 Å) Au–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four La, two equivalent Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four La and four Ga atoms. There are two shorter (2.63 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. The Ga–Ga bond length is 2.51 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. In the fifth Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent La, one Au, and four equivalent Ga atoms.
DOI: 10.17188/1689186
title: Materials Data on SmFe3 by Materials Project

description: SmFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.11 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.99 Å) and twelve longer (3.25 Å) Sm–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of corner, edge, and face-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Sm and six equivalent Fe atoms to form FeSm6Fe6 cuboctahedra that share corners with twelve equivalent FeSm5Fe7 cuboctahedra, edges with six equivalent FeSm6Fe6 cuboctahedra, and faces with eighteen equivalent FeSm5Fe7 cuboctahedra.
DOI: 10.17188/1689188
title: Materials Data on ZnH6C12O5 by Materials Project

description: (C)6ZnC2H2O5(CH)4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of twenty-four methane molecules; sixteen methane molecules; and two ZnC2H2O5 ribbons oriented in the (1, 0, 0) direction. In each ZnC2H2O5 ribbon, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Zn–O bond distances ranging from 2.07–2.25 Å. C+0.17+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.17+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+0.17+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.
DOI: 10.17188/1689189
title: Materials Data on CrGa7P8 by Materials Project

description: CrGa7P8 is Chalcopyrite-like structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent P3- atoms to form CrP4 tetrahedra that share corners with twelve GaP4 tetrahedra. All Cr–P bond lengths are 2.35 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent P3- atoms to form GaP4 tetrahedra that share corners with four equivalent CrP4 tetrahedra and corners with eight equivalent GaP4 tetrahedra. All Ga–P bond lengths are 2.39 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent P3- atoms to form corner-sharing GaP4 tetrahedra. All Ga–P bond lengths are 2.38 Å. In the third Ga3+ site, Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with two equivalent CrP4 tetrahedra and corners with ten GaP4 tetrahedra. All Ga–P bond lengths are 2.38 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to one Cr3+ and three Ga3+ atoms to form corner-sharing PCrGa3 tetrahedra. In the second P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra.
DOI: 10.17188/1689190
title: Materials Data on Li4Mn5(P3O11)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: 10.17188/1689191
title: Materials Data on Sr3ZnCoO6 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: 10.17188/1689193
title: Materials Data on MnInFe by Materials Project

description: MnFeIn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to two equivalent Mn, six equivalent Fe, and six equivalent In atoms. Both Mn–Mn bond lengths are 2.73 Å. All Mn–Fe bond lengths are 2.93 Å. All Mn–In bond lengths are 2.93 Å. Fe is bonded in a 11-coordinate geometry to six equivalent Mn and five equivalent In atoms. There are three shorter (2.59 Å) and two longer (2.73 Å) Fe–In bond lengths. In is bonded in a 11-coordinate geometry to six equivalent Mn and five equivalent Fe atoms.
DOI: 10.17188/1689194
title: Materials Data on V2O5 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: 10.17188/1689195
title: Materials Data on BaNa2Fe4F12 by Materials Project

description: Na2BaFe4F12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.70 Å. Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with eight FeF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.82–2.91 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Fe–F bond distances ranging from 2.07–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Ba2+, and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two equivalent Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two equivalent Fe2+ atoms.
DOI: 10.17188/1689196
title: Materials Data on TmAsPd by Materials Project

description: TmPdAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent As atoms. There are a spread of Tm–Pd bond distances ranging from 3.05–3.36 Å. There are a spread of Tm–As bond distances ranging from 2.88–2.97 Å. Pd is bonded to six equivalent Tm, two equivalent Pd, and four equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing PdTm6As4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 3.04 Å. There are a spread of Pd–As bond distances ranging from 2.61–2.80 Å. As is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Pd atoms.
DOI: 10.17188/1689197
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with eight equivalent LiF4 tetrahedra and edges with three equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms.
DOI: 10.17188/1689198
title: Materials Data on Nd4Mg by Materials Project

description: MgNd4 is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight MgNd4 clusters. Mg is bonded in a tetrahedral geometry to four equivalent Nd atoms. All Mg–Nd bond lengths are 2.92 Å. Nd is bonded in a distorted single-bond geometry to one Mg atom.
DOI: 10.17188/1689199
title: Materials Data on ZrTi(PbO3)2 by Materials Project

description: ZrTi(PbO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Ti–O bond distances ranging from 1.83–2.39 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.14 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.
DOI: 10.17188/1689200
title: Materials Data on Li2MnO2F 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: 10.17188/1689201
title: Materials Data on Nd2Se2F by Materials Project

description: Nd2Se2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Nd2Se2F cluster. Nd+2.50+ is bonded in a distorted linear geometry to one Se2- and one F1- atom. The Nd–Se bond length is 2.79 Å. The Nd–F bond length is 2.33 Å. Se2- is bonded in a single-bond geometry to one Nd+2.50+ atom. F1- is bonded in a linear geometry to two equivalent Nd+2.50+ atoms.
DOI: 10.17188/1689202
title: Materials Data on TiReW2 by Materials Project

description: TiW2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiW2Re ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent W atoms. Both Ti–W bond lengths are 2.31 Å. W is bonded in a linear geometry to one Ti and one Re atom. The W–Re bond length is 2.31 Å. Re is bonded in a linear geometry to two equivalent W atoms.
DOI: 10.17188/1689203
title: Materials Data on CoAu3 by Materials Project

description: Au3Co is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co3+ is bonded to twelve equivalent Au1- atoms to form CoAu12 cuboctahedra that share corners with twelve equivalent CoAu12 cuboctahedra, edges with twenty-four equivalent AuCo4Au8 cuboctahedra, faces with six equivalent CoAu12 cuboctahedra, and faces with twelve equivalent AuCo4Au8 cuboctahedra. All Co–Au bond lengths are 2.85 Å. Au1- is bonded to four equivalent Co3+ and eight equivalent Au1- atoms to form distorted AuCo4Au8 cuboctahedra that share corners with twelve equivalent AuCo4Au8 cuboctahedra, edges with eight equivalent CoAu12 cuboctahedra, edges with sixteen equivalent AuCo4Au8 cuboctahedra, faces with four equivalent CoAu12 cuboctahedra, and faces with fourteen equivalent AuCo4Au8 cuboctahedra. All Au–Au bond lengths are 2.85 Å.
DOI: 10.17188/1689204
title: Materials Data on Ca2Mn2Si4O17 by Materials Project

description: Ca2Mn2Si4O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 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 corners with four equivalent MnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn7+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn7+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Mn7+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom.
DOI: 10.17188/1689205
title: Materials Data on Ba2DyTaO6 by Materials Project

description: Ba2DyTaO6 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 DyO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 3.02 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.25 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Ta5+ atom.
DOI: 10.17188/1689206
title: Materials Data on Ag4TeSO4 by Materials Project

description: Ag4SO4Te crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four tellurium molecules and one Ag4SO4 framework. In the Ag4SO4 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.46 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.45 Å) and one longer (2.64 Å) Ag–O bond lengths. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one S2- atom.
DOI: 10.17188/1689207
title: Materials Data on Sr(IO)2 by Materials Project

description: Sr(OI)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sr(OI)2 ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a 5-coordinate geometry to four O and one I atom. There are two shorter (2.48 Å) and two longer (2.53 Å) Sr–O bond lengths. The Sr–I bond length is 3.49 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 1.97 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Sr and one I atom. The O–I bond length is 1.98 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one O atom. In the second I site, I is bonded in a distorted bent 120 degrees geometry to one Sr and one O atom.