DOI: 10.17188/1275682
title: Materials Data on Ba6Pr3I19 by Materials Project

description: Ba6Pr3I19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Ba–I bond distances ranging from 3.64–3.93 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.70 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Ba–I bond distances ranging from 3.54–4.03 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Pr–I bond distances ranging from 3.28–3.36 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Pr–I bond distances ranging from 3.31–3.36 Å. There are ten inequivalent I sites. In the first I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with five IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the second I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with ten IBa3Pr tetrahedra, corners with eight IBa2Pr2 trigonal pyramids, edges with four IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the third I site, I is bonded to two Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the fourth I site, I is bonded to two equivalent Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with eight IBa3Pr tetrahedra, corners with eight IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the fifth I site, I is bonded to two Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the sixth I site, I is bonded to two Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with fourteen IBa3Pr tetrahedra, corners with four IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the seventh I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with five IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the eighth I site, I is bonded to four Ba atoms to form IBa4 tetrahedra that share corners with eleven IBa3Pr tetrahedra, corners with ten IBa2Pr2 trigonal pyramids, and edges with five IBa3Pr tetrahedra. In the ninth I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with ten IBa3Pr tetrahedra, corners with eight IBa2Pr2 trigonal pyramids, edges with four IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the tenth I site, I is bonded to four Ba atoms to form IBa4 tetrahedra that share corners with ten IBa3Pr tetrahedra, corners with twelve IBa2Pr2 trigonal pyramids, and edges with four IBa3Pr tetrahedra.