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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on SrCaI4 by Materials Project

SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with three equivalent CaI5 trigonal bipyramids, edges with three equivalent SrI7 pentagonal bipyramids, and edges with three equivalent CaI5 trigonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.52 Å. Ca2+ is bonded to five I1- atoms to form distorted CaI5 trigonal bipyramids that share corners with three equivalent SrI7 pentagonal bipyramids, corners with two equivalent CaI5 trigonal bipyramids, and edges with three equivalent SrI7 pentagonal bipyramids. There are a spread of Ca–I bond distances ranging from 2.99–3.24 Å. There are four 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 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded to two equivalent Sr2+ and two equivalent Ca2+ atoms to form distorted edge-sharing ISr2Ca2 trigonal pyramids. In the fourth I1- site, I1- is bonded in a water-like geometry to one 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↗