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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 two-dimensional and consists of one SrLaI5 sheet oriented in the (-1, 0, 1) direction. Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share edges with two equivalent SrI7 pentagonal bipyramids, edges with two equivalent LaI7 pentagonal bipyramids, and faces with two equivalent SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.31–3.57 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share edges with two equivalent SrI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.19–3.44 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
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↗
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↗