DOI: 10.17188/1301017
title: Materials Data on Ba3LaI9 by Materials Project

description: Ba3LaI9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with two equivalent BaI7 pentagonal bipyramids, corners with two equivalent LaI7 pentagonal bipyramids, and edges with three BaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.47–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.45–3.77 Å. In the third Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with two equivalent BaI7 pentagonal bipyramids, corners with two equivalent LaI7 pentagonal bipyramids, an edgeedge with one BaI7 pentagonal bipyramid, and edges with two equivalent LaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.44–3.64 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–3.86 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.77 Å. In the sixth Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four BaI7 pentagonal bipyramids, an edgeedge with one LaI7 pentagonal bipyramid, and edges with two equivalent BaI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.43–3.76 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 3.21–3.50 Å. In the second La3+ site, La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share corners with four BaI7 pentagonal bipyramids and edges with three BaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.24–3.45 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the eleventh I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the twelfth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the thirteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourteenth I1- site, I1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fifteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the eighteenth I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom.