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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 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↗