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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrCa2I6 by Materials Project

SrCa2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. 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 CaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are three shorter (3.28 Å) and three longer (3.29 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sr–I bond lengths are 3.29 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 equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ca–I bond distances ranging from 3.17–3.19 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ca–I bond distances ranging from 3.16–3.19 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2I6 by Materials Project

SrCa2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with twelve equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sr–I bond lengths are 3.34 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ca–I bond lengths are 3.16 Å. I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaI8 by Materials Project

Sr3CaI8 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 3.46–3.50 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 3.47–3.49 Å. In the third 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 3.43–3.52 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 3.34–3.45 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the third I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fourth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fifth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the sixth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the eighth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaI6 by Materials Project

Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sr–I bond lengths are 3.30 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with twelve equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ca–I bond lengths are 3.20 Å. I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2I6 by Materials Project

SrCa2I6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with four equivalent CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with two equivalent SrI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Sr–I bond distances ranging from 3.26–3.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra, corners with two equivalent SrI6 pentagonal pyramids, an edgeedge with one CaI6 octahedra, and an edgeedge with one SrI6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ca–I bond distances ranging from 3.04–3.25 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2I6 by Materials Project

SrCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (3.28 Å) and two longer (3.31 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ca–I bond distances ranging from 3.15–3.19 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaI6 by Materials Project

Sr2CaI6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are four shorter (3.30 Å) and two longer (3.32 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (3.15 Å) and two longer (3.19 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 two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaI6 by Materials Project

Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. 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 CaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sr–I bond distances ranging from 3.31–3.34 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are four shorter (3.30 Å) and two longer (3.31 Å) Sr–I bond lengths. 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 six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (3.15 Å) and three longer (3.16 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ca–I bond lengths are 3.15 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaI4 by Materials Project

SrCaI4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.28 Å) and two longer (3.32 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (3.16 Å) and four longer (3.17 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2I6 by Materials Project

SrCa2I6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.35–3.87 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.13–3.25 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaI4 by Materials Project

SrCaI4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one SrCaI4 sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share edges with two equivalent SrI6 octahedra and edges with four equivalent CaI6 octahedra. There are four shorter (3.31 Å) and two longer (3.32 Å) Sr–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 SrI6 octahedra. There are two shorter (3.17 Å) and four longer (3.19 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom.

36 MATERIALS SCIENCE↗