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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLaI5 by Materials Project

SrLaI5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded to seven I1- atoms to form distorted edge-sharing SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.27–3.76 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.28–3.53 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LaI7 by Materials Project

Sr2LaI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.30–3.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.32–3.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.33–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two LaI6 octahedra and a faceface with one LaI6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Sr–I bond distances ranging from 3.23–3.59 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid and a faceface with one SrI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.12–3.24 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.10–3.26 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Sr2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the tenth I1- site, I1- is bonded in a T-shaped geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the twelfth I1- site, I1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaI9 by Materials Project

Sr3LaI9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with two equivalent SrI7 pentagonal bipyramids, corners with two equivalent LaI7 pentagonal bipyramids, and edges with three SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.32–3.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.26–3.65 Å. In the third Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with two equivalent SrI7 pentagonal bipyramids, corners with two equivalent LaI7 pentagonal bipyramids, an edgeedge with one SrI7 pentagonal bipyramid, and edges with two equivalent LaI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.32–3.55 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.30–3.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.27–3.66 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with four SrI7 pentagonal bipyramids, an edgeedge with one LaI7 pentagonal bipyramid, and edges with two equivalent SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.29–3.67 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.18–3.50 Å. In the second La3+ site, La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share corners with four SrI7 pentagonal bipyramids and edges with three SrI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.23–3.44 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the third I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the tenth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the eleventh I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the twelfth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ISr3La tetrahedra. In the thirteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fourteenth I1- site, I1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the fifteenth I1- site, I1- is bonded in a 2-coordinate geometry to three Sr2+ atoms. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the eighteenth I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaI5 by Materials Project

SrLaI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Sr–I bond distances ranging from 3.41–4.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.42–3.97 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.25–3.41 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.25–3.40 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaI5 by Materials Project

SrLaI5 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 3.47–3.95 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.41 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗