cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677707
title: Materials Data on Li3Mn4(BO3)4 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: 10.17188/1677709
title: Materials Data on Li5Al(SiO4)2 by Materials Project

description: Li5Al(SiO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There is two shorter (1.87 Å) and two longer (2.08 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.98 Å) Li–O bond length. In the fourth 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 1.92–2.26 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Al3+, and one Si4+ atom to form distorted OLi2AlSi trigonal pyramids that share corners with four equivalent OLi2AlSi tetrahedra, corners with six OLi2AlSi trigonal pyramids, and an edgeedge with one OLi3Si tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with six OLi3Si tetrahedra, corners with four equivalent OLi3Si trigonal pyramids, and an edgeedge with one OLi2AlSi trigonal pyramid. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si trigonal pyramids that share corners with six OLi3Si tetrahedra, corners with four equivalent OLi2AlSi trigonal pyramids, and an edgeedge with one OLi3Si trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+, one Al3+, and one Si4+ atom to form distorted OLi2AlSi tetrahedra that share corners with four equivalent OLi3Si tetrahedra, corners with six OLi2AlSi trigonal pyramids, and an edgeedge with one OLi2AlSi tetrahedra.
DOI: 10.17188/1677710
title: Materials Data on SbHSF10 by Materials Project

description: SbF6HFSF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, four SF3 clusters, and four SbF6 clusters. In each SF3 cluster, S6+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) S–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1677711
title: Materials Data on Lu3Cd by Materials Project

description: Lu3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Cd atoms to form distorted LuLu8Cd4 cuboctahedra that share corners with twelve equivalent LuLu8Cd4 cuboctahedra, edges with eight equivalent CdLu12 cuboctahedra, edges with sixteen equivalent LuLu8Cd4 cuboctahedra, faces with four equivalent CdLu12 cuboctahedra, and faces with fourteen equivalent LuLu8Cd4 cuboctahedra. All Lu–Lu bond lengths are 3.37 Å. All Lu–Cd bond lengths are 3.37 Å. Cd is bonded to twelve equivalent Lu atoms to form CdLu12 cuboctahedra that share corners with twelve equivalent CdLu12 cuboctahedra, edges with twenty-four equivalent LuLu8Cd4 cuboctahedra, faces with six equivalent CdLu12 cuboctahedra, and faces with twelve equivalent LuLu8Cd4 cuboctahedra.
DOI: 10.17188/1677712
title: Materials Data on H7C4(N3O2)3 by Materials Project

description: C3H7N6C(NO2)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four ac1nqml1 molecules and four trinitromethane molecules.
DOI: 10.17188/1677714
title: Materials Data on Bi28W2O47 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: 10.17188/1677715
title: Materials Data on PuS3 by Materials Project

description: PuS3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu6+ is bonded to twelve S2- atoms to form PuS12 cuboctahedra that share corners with four equivalent PuS12 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with sixteen equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with eight equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and eight longer (3.08 Å) Pu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pu6+ and eight S2- atoms to form distorted SPu4S8 cuboctahedra that share corners with twelve equivalent SPu4S8 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with eight equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with ten equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and four longer (3.08 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pu6+ and eight equivalent S2- atoms.
DOI: 10.17188/1677716
title: Materials Data on Ca4Si6W3O19 by Materials Project

description: Ca4W3Si6O19 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both W–O bond lengths are 1.93 Å. In the second W2+ site, W2+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.69 Å. There are three inequivalent Si4+ sites. In the first 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 1.62–1.66 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 1.62–1.66 Å. In the third 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 1.60–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two W2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted corner-sharing OCa3Si tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1677717
title: Materials Data on Sr2SeS by Materials Project

description: Sr2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing SrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.13 Å. All Sr–S bond lengths are 3.06 Å. Se2- is bonded to six equivalent Sr2+ atoms to form SeSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with six equivalent SeSr6 octahedra, and edges with six equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°. S2- is bonded to six equivalent Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SeSr6 octahedra, edges with six equivalent SeSr6 octahedra, and edges with six equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1677718
title: Materials Data on Rb3SmF6 by Materials Project

description: Rb3SmF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.82 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.57 Å. Sm3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.25 Å) and two longer (2.27 Å) Sm–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Sm3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Sm3+ atom.
DOI: 10.17188/1677719
title: Materials Data on Cs2RbBiI6 by Materials Project

description: (Cs)2RbBiI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one RbBiI6 framework. In the RbBiI6 framework, Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent BiI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.50 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.08 Å. I1- is bonded in a linear geometry to one Rb1+ and one Bi3+ atom.
DOI: 10.17188/1677721
title: Materials Data on MgTi5 by Materials Project

description: MgTi5 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Ti bond distances ranging from 2.91–3.05 Å. There are five inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.06 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg2Ti10 cuboctahedra, faces with five equivalent MgMg2Ti10 cuboctahedra, and faces with fifteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–2.99 Å. In the third Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.04 Å. In the fourth Ti site, Ti is bonded to one Mg and eleven Ti atoms to form distorted TiMgTi11 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgMg2Ti10 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.91 Å. In the fifth Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.
DOI: 10.17188/1677722
title: Materials Data on RbAsO4 by Materials Project

description: RbAsO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.90 Å) and four longer (3.18 Å) Rb–O bond lengths. As is bonded in a tetrahedral geometry to four equivalent O atoms. All As–O bond lengths are 1.74 Å. O is bonded in a 1-coordinate geometry to two equivalent Rb and one As atom.
DOI: 10.17188/1677723
title: Materials Data on SrCeMg6 by Materials Project

description: SrMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to ten Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.21–3.44 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.30 Å. There are one shorter (3.19 Å) and one longer (3.35 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.51 Å. Both Mg–Ce bond lengths are 3.22 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.41 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr and eight Mg atoms. Ce is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1677724
title: Materials Data on FeOF by Materials Project

description: FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There is one shorter (1.95 Å) and four longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.31 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. The Fe–O bond length is 1.80 Å. There are a spread of Fe–F bond distances ranging from 1.92–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.81 Å) and two longer (1.88 Å) Fe–O bond length. There are two shorter (2.16 Å) and one longer (2.20 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is one shorter (1.84 Å) and two longer (1.98 Å) Fe–O bond length. There are two shorter (2.05 Å) and one longer (2.35 Å) Fe–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.
DOI: 10.17188/1677725
title: Materials Data on TiMn3O8 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: 10.17188/1677727
title: Materials Data on Na3PO4 by Materials Project

description: Na3PO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.30 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.56 Å. P5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All P–O bond lengths are 1.64 Å. O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom.
DOI: 10.17188/1677728
title: Materials Data on SrPO4 by Materials Project

description: SrPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.11 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. There are two inequivalent P sites. In the first 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. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom.
DOI: 10.17188/1677729
title: Materials Data on SmCoO3 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: 10.17188/1677730
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ba–I bond distances ranging from 3.44–3.51 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sr–I bond distances ranging from 3.31–3.34 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom.