DOI: 10.17188/1706753
title: Materials Data on Sr9La5I33 by Materials Project

description: Sr9La5I33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Sr–I bond distances ranging from 3.41–3.89 Å. In the second 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 3.50–3.91 Å. In the third 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 3.30–3.74 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Sr–I bond distances ranging from 3.42–3.81 Å. In the fifth 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 3.28–3.58 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Sr–I bond distances ranging from 3.53–3.88 Å. In the seventh 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 3.52–3.90 Å. In the eighth Sr2+ site, Sr2+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.30–3.51 Å. In the ninth 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 3.42–3.74 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.68 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of La–I bond distances ranging from 3.22–3.74 Å. In the third 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 3.24–3.48 Å. In the fourth 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 3.25–3.48 Å. In the fifth 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 3.24–3.42 Å. There are thirty-three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Sr2+ and one La3+ atom. In the second I1- site, I1- is bonded to two Sr2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ISr2La2 tetrahedra. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Sr2+ and one La3+ atom. 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 to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ISr3La tetrahedra. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the ninth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ISr3La tetrahedra. In the tenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the eleventh I1- site, I1- is bonded to two Sr2+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing ISr2La2 tetrahedra. In the twelfth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ISr3La tetrahedra. In the thirteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the fourteenth I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra. In the fifteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixteenth I1- site, I1- is bonded to four Sr2+ atoms to form distorted ISr4 tetrahedra that share corners with nine ISr3La tetrahedra and edges with three ISr4 tetrahedra. In the seventeenth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ISr3La tetrahedra. In the eighteenth I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra. In the nineteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twentieth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form distorted ISr3La tetrahedra that share corners with ten ISr3La tetrahedra and edges with three ISr4 tetrahedra. In the twenty-first I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form distorted ISr3La tetrahedra that share corners with ten ISr3La tetrahedra and edges with three ISr4 tetrahedra. In the twenty-second I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the twenty-third I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ISr3La tetrahedra. In the twenty-fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the twenty-sixth I1- site, I1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twenty-seventh I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ISr3La tetrahedra. In the twenty-eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-ninth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form distorted ISr3La tetrahedra that share corners with ten ISr3La tetrahedra and edges with five ISr2La2 tetrahedra. In the thirtieth I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ISr3La tetrahedra. In the thirty-first I1- site, I1- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent La3+ atoms. In the thirty-second I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra. In the thirty-third I1- site, I1- is bonded to three Sr2+ and one La3+ atom to form distorted ISr3La tetrahedra that share corners with eight ISr3La tetrahedra and edges with three ISr4 tetrahedra.