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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSrI4 by Materials Project

BaSrI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pna2_1 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 40–56°. There are a spread of Ba–I bond distances ranging from 3.44–3.49 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 40–56°. There are a spread of Sr–I bond distances ranging from 3.30–3.35 Å. There are four 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 two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrI4 by Materials Project

BaSrI4 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 3.55–3.66 Å. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.43–3.53 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two equivalent Sr2+ atoms. In the second 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 BaSrI4 by Materials Project

BaSrI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with five equivalent SrI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 39–68°. There are a spread of Ba–I bond distances ranging from 3.30–3.79 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with five equivalent BaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–68°. There are a spread of Sr–I bond distances ranging from 3.16–3.58 Å. There are four 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 to two equivalent Ba2+ and two equivalent Sr2+ atoms to form distorted corner-sharing IBa2Sr2 tetrahedra. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrI4 by Materials Project

BaSrI4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.61 Å) and two longer (3.63 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.45 Å) and six longer (3.55 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBaSr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrI4 by Materials Project

BaSrI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.01 Å. Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Sr–I bond distances ranging from 3.21–3.42 Å. There are four 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 bent 120 degrees geometry to two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrI4 by Materials Project

BaSrI4 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 3.38–4.09 Å. In the second 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 3.48–3.79 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sr–I bond distances ranging from 3.23–3.43 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sr–I bond distances ranging from 3.23–3.74 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Sr2+ atoms. In the fourth I1- site, I1- is bonded to two Ba2+ and two equivalent Sr2+ atoms to form distorted edge-sharing IBa2Sr2 tetrahedra. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sr2+ atom. In the sixth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Sr2+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sr2+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrI4 by Materials Project

BaSrI4 is Fluorite-derived structured and crystallizes in the tetragonal I4/mcm 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 (3.62 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Sr–I bond lengths are 3.52 Å. I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBa2Sr2 tetrahedra.

36 MATERIALS SCIENCE↗