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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (3.46 Å) and three longer (3.47 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.47 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are two shorter (3.33 Å) and four longer (3.35 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Sr–I bond distances ranging from 3.32–3.34 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 Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.49–4.00 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.33–3.58 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 pentagonal pyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.76 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form distorted corner-sharing IBaSr3 trigonal pyramids. In the third I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBaSr3 trigonal pyramids. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with twelve equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ba–I bond lengths are 3.50 Å. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sr–I bond lengths are 3.30 Å. I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm 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 SrI6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (3.46 Å) and four longer (3.47 Å) Ba–I bond lengths. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent SrI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Sr–I bond distances ranging from 3.31–3.33 Å. There are two 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 one Ba2+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–3.83 Å. Sr2+ is bonded to six I1- atoms to form distorted edge-sharing SrI6 pentagonal pyramids. There are a spread of Sr–I bond distances ranging from 3.26–3.38 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is Molybdenite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent SrI6 pentagonal pyramids and edges with four equivalent SrI6 pentagonal pyramids. There are a spread of Ba–I bond distances ranging from 3.41–3.49 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent BaI6 octahedra, corners with two equivalent SrI6 pentagonal pyramids, edges with two equivalent BaI6 octahedra, and edges with two equivalent SrI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–76°. There are a spread of Sr–I bond distances ranging from 3.32–3.39 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.55 Å) and four longer (3.63 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.55 Å) and four longer (3.63 Å) Ba–I bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.67 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.41–3.64 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra. In the third I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent SrI7 pentagonal bipyramids, an edgeedge with one BaI7 pentagonal bipyramid, and edges with two equivalent SrI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.42–3.74 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.27–4.01 Å. In the second Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with four equivalent BaI7 pentagonal bipyramids, an edgeedge with one SrI7 pentagonal bipyramid, and edges with two equivalent BaI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.30–3.65 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form a mixture of distorted corner and edge-sharing IBaSr3 tetrahedra. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and three Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Sr2+ atoms. In the sixth I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form a mixture of distorted corner and edge-sharing IBaSr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ba–I bond distances ranging from 3.47–3.50 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sr–I bond distances ranging from 3.30–3.33 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six SrI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (3.32 Å) and four longer (3.33 Å) Sr–I bond lengths. 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 one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share corners with four equivalent SrI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with two equivalent BaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Ba–I bond distances ranging from 3.41–3.65 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent SrI6 octahedra, corners with two equivalent BaI6 pentagonal pyramids, an edgeedge with one SrI6 octahedra, and an edgeedge with one BaI6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Sr–I bond distances ranging from 3.20–3.37 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–3.80 Å. Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Sr–I bond distances ranging from 3.26–3.39 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 to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of distorted corner and edge-sharing IBa2Sr2 trigonal pyramids. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2I6 by Materials Project

BaSr2I6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.58 Å) and four longer (3.61 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.44–3.60 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra.

36 MATERIALS SCIENCE↗