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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm 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 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 48–53°. There are four shorter (3.48 Å) and two longer (3.49 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 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 47–53°. All Ba–I bond lengths are 3.48 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight BaI6 octahedra and edges with two BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (3.31 Å) and two 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 two Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 is beta Vanadium nitride-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form distorted BaI6 octahedra that share corners with three equivalent SrI6 octahedra, edges with three equivalent BaI6 octahedra, and a faceface with one SrI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.50 Å) and three longer (3.56 Å) Ba–I bond lengths. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent BaI6 octahedra and faces with two equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Sr–I bond lengths are 3.30 Å. I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 is Hydrophilite-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 four equivalent SrI6 octahedra, corners with six equivalent BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ba–I bond distances ranging from 3.49–3.52 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 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 51–58°. There are a spread of Ba–I bond distances ranging from 3.48–3.50 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 six equivalent BaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. All Sr–I bond lengths are 3.31 Å. In the second Sr2+ site, 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 BaI6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sr–I bond lengths are 3.31 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 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 six equivalent SrI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ba–I bond lengths are 3.47 Å. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with twelve equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sr–I bond lengths are 3.34 Å. I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 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 3.42–3.96 Å. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.51 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. 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 Ba2SrI6 by Materials Project

Ba2SrI6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–4.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–3.99 Å. Sr2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.23–3.27 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn 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 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 50–55°. There are two shorter (3.47 Å) and four longer (3.48 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ba–I bond distances ranging from 3.47–3.49 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight BaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sr–I bond distances ranging from 3.30–3.33 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 two equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are three shorter (3.52 Å) and six longer (3.79 Å) Ba–I bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are six shorter (3.44 Å) and three longer (3.72 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Sr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.99 Å. Sr2+ is bonded to six I1- atoms to form edge-sharing SrI6 octahedra. There are a spread of Sr–I bond distances ranging from 3.18–3.32 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Sr2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 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 I1- atoms. There are a spread of Ba–I bond distances ranging from 3.59–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.59–3.64 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.35 Å) and four longer (3.78 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.43 Å) and four longer (3.68 Å) Sr–I bond lengths. 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 edge and corner-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 distorted edge and corner-sharing IBa2Sr2 tetrahedra. In the third I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.76 Å. In the second Ba2+ site, 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 3.44–3.73 Å. 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 3.28–3.86 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded to three Ba2+ and one Sr2+ atom to form a mixture of corner and edge-sharing IBa3Sr tetrahedra. In the second I1- site, I1- is bonded to three Ba2+ and one Sr2+ atom to form a mixture of distorted corner and edge-sharing IBa3Sr tetrahedra. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Sr2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrI6 by Materials Project

Ba2SrI6 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 octahedra that share corners with six equivalent BaI6 octahedra, corners with two equivalent SrI6 pentagonal pyramids, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Ba–I bond distances ranging from 3.44–3.60 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with four equivalent BaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with two equivalent SrI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are two shorter (3.32 Å) and four longer (3.36 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗