cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267334
title: Materials Data on Sr2ZnReO6 by Materials Project

description: Sr2ReZnO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent ZnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.06 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Re–O bond lengths are 1.94 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Zn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom.
DOI: 10.17188/1267361
title: Materials Data on Sr3SiO5 by Materials Project

description: Sr3SiO5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to six Sr2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Si4+ atom.
DOI: 10.17188/1267362
title: Materials Data on LiInO2 by Materials Project

description: LiInO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.20 Å) and two longer (2.54 Å) Li–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, edges with four equivalent InO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. All In–O bond lengths are 2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.20 Å) and one longer (2.54 Å) O–Li bond lengths.
DOI: 10.17188/1267363
title: Materials Data on BaTbO3 by Materials Project

description: BaTbO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (3.15 Å) Ba–O bond lengths. Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Tb–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Tb4+ atoms.
DOI: 10.17188/1267364
title: Materials Data on LuTaO4 by Materials Project

description: LuTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with eight equivalent LuO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ta–O bond distances ranging from 1.90–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1267365
title: Materials Data on ScSb by Materials Project

description: ScSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing ScSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Sb bond lengths are 2.95 Å. Sb3- is bonded to six equivalent Sc3+ atoms to form a mixture of edge and corner-sharing SbSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1267366
title: Materials Data on K2CoH12(SO7)2 by Materials Project

description: K2CoH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 3.02 Å. There are a spread of K–O bond distances ranging from 2.79–3.29 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.20 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. S6+ 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms.
DOI: 10.17188/1267367
title: Materials Data on CoNi(PO3)4 (SG:15) 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: 10.17188/1267368
title: Materials Data on MnAlAu2 by Materials Project

description: Au2MnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mn–Au bond lengths are 2.77 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Au–Al bond lengths are 2.77 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1267369
title: Materials Data on HoBi2ClO4 by Materials Project

description: HoBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.38 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.25 Å. All Bi–Cl bond lengths are 3.41 Å. O2- is bonded to two equivalent Ho3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OHo2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267370
title: Materials Data on InCuO2 by Materials Project

description: CuInO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- is bonded to one Cu1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra.
DOI: 10.17188/1267371
title: Materials Data on SiO2 (SG:154) 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: 10.17188/1267372
title: Materials Data on SrAl2O4 by Materials Project

description: SrAl2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.73 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with twelve AlO4 tetrahedra. There are three shorter (2.54 Å) and three longer (2.68 Å) Sr–O bond lengths. In the third 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 2.57–3.03 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 SrO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.
DOI: 10.17188/1267373
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.88 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.40–1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom.
DOI: 10.17188/1267374
title: Materials Data on PrSi2Ni by Materials Project

description: PrNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.20 Å. Ni4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.37 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Pr4+ and four equivalent Ni4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr4+, one Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.44 Å.
DOI: 10.17188/1267375
title: Materials Data on LiGeBO4 by Materials Project

description: LiBGeO4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.95 Å) and two longer (2.13 Å) Li–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.54 Å) B–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Ge4+ atom.
DOI: 10.17188/1267376
title: Materials Data on NdBi2IO4 by Materials Project

description: NdBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.48 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–I bond lengths are 3.67 Å. O2- is bonded to two equivalent Nd3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ONd2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267377
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one C4+ atom.
DOI: 10.17188/1267378
title: Materials Data on TbBi2BrO4 by Materials Project

description: TbBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.41 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Br bond lengths are 3.50 Å. O2- is bonded to two equivalent Tb3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OTb2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267379
title: Materials Data on Sr2Cu(IO)2 by Materials Project

description: Sr2Cu(OI)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr2Cu(OI)2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Sr–O bond lengths are 2.64 Å. All Sr–I bond lengths are 3.37 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent I1- atoms. All Cu–O bond lengths are 2.03 Å. Both Cu–I bond lengths are 3.44 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Cu2+ atom.
DOI: 10.17188/1267380
title: Materials Data on KNb4O5F by Materials Project

description: KNb4O5F crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with eight equivalent NbO4F square pyramids. All K–O bond lengths are 3.01 Å. All K–F bond lengths are 2.98 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to four equivalent O2- and one F1- atom to form NbO4F square pyramids that share corners with five equivalent NbO4F square pyramids and faces with four equivalent KO8F4 cuboctahedra. All Nb–O bond lengths are 2.11 Å. The Nb–F bond length is 2.25 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.12 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.50+ atoms. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Nb+2.50+ atoms.
DOI: 10.17188/1267381
title: Materials Data on Sr2Co2O5 (SG:46) 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: 10.17188/1267382
title: Materials Data on Ag2PdO2 by Materials Project

description: Ag2PdO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.30 Å) and two longer (2.74 Å) Ag–O bond lengths. O2- is bonded to two equivalent Pd2+ and four equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OAg4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1267383
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.43 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.41–1.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom.
DOI: 10.17188/1267384
title: Materials Data on Sr2Cu3(IO2)2 by Materials Project

description: Sr2Cu3(O2I)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one Cu2+, four equivalent O2-, and four equivalent I1- atoms. The Sr–Cu bond length is 2.61 Å. All Sr–O bond lengths are 3.19 Å. All Sr–I bond lengths are 3.34 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent Sr2+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.84 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Cu2+ atoms. I1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra.