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DOE OSTI2020

Materials Data on BaCaI4 by Materials Project

BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ba–I bond distances ranging from 3.43–3.51 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are two shorter (3.15 Å) and four longer (3.22 Å) Ca–I bond lengths. 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 Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaI4 by Materials Project

BaCaI4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one BaCaI4 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share edges with two equivalent BaI6 octahedra and edges with four equivalent CaI6 octahedra. There are four shorter (3.46 Å) and two longer (3.49 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent BaI6 octahedra. There are two shorter (3.19 Å) and four longer (3.21 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaI4 by Materials Project

BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.57–3.60 Å. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.40–3.51 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the third I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the fourth I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaI4 by Materials Project

BaCaI4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.75 Å. Ca2+ is bonded to six I1- atoms to form distorted edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Ca2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa2I6 by Materials Project

BaCa2I6 is beta Vanadium nitride-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 CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Ba–I bond lengths are 3.46 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.21 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 Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaI4 by Materials Project

BaCaI4 is alpha bismuth trifluoride-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 (3.58 Å) and two longer (3.62 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.29 Å) and six longer (3.47 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form a mixture of edge and corner-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Ca2+ atoms to form a mixture of edge and corner-sharing IBaCa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa2I6 by Materials Project

BaCa2I6 is beta Vanadium nitride-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 CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ba–I bond lengths are 3.50 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ca–I bond lengths are 3.15 Å. I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca7I18 by Materials Project

Ba2Ca7I18 crystallizes in the triclinic P-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 3.52–4.23 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Ca–I bond distances ranging from 3.08–3.28 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ca–I bond distances ranging from 3.12–3.20 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ca–I bond distances ranging from 3.11–3.23 Å. In the fourth Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Ca–I bond distances ranging from 3.07–3.25 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ca2+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the seventh I1- site, I1- is bonded in an L-shaped geometry to two Ca2+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and three Ca2+ atoms. In the ninth I1- site, I1- is bonded to two equivalent Ba2+ and two Ca2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Ca2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaI4 by Materials Project

BaCaI4 crystallizes in the monoclinic C2/m 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 distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ba–I bond distances ranging from 3.31–3.65 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ba–I bond distances ranging from 3.30–3.62 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ca–I bond distances ranging from 2.99–3.30 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ca–I bond distances ranging from 2.99–3.32 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa2I6 by Materials Project

BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 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 CaI6 octahedra and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are three shorter (3.45 Å) and three longer (3.46 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 six CaI6 octahedra and edges with three CaI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.46 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six CaI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ca–I bond distances ranging from 3.19–3.21 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ca–I bond distances ranging from 3.18–3.20 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ca–I bond distances ranging from 3.18–3.20 Å. In the fourth Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six CaI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are two shorter (3.19 Å) and four longer (3.20 Å) Ca–I bond lengths. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the seventh I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the ninth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaI4 by Materials Project

BaCaI4 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ba–I bond distances ranging from 3.44–3.52 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.23 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa2I6 by Materials Project

BaCa2I6 is zeta iron carbide-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 CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with two equivalent BaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Ba–I bond distances ranging from 3.41–3.64 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra, corners with two equivalent BaI6 pentagonal pyramids, an edgeedge with one CaI6 octahedra, and an edgeedge with one BaI6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ca–I bond distances ranging from 3.04–3.26 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗