DOI: 10.17188/1680185
title: Materials Data on Rb7Nd11Te12(Br4O9)4 by Materials Project

description: Rb7Nd11Te12(O9Br4)4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Rb–O bond lengths are 2.82 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.49–3.82 Å. In the third Rb site, Rb is bonded in a body-centered cubic geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.51–3.77 Å. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.88 Å. In the second Nd site, Nd is bonded in a distorted q6 geometry to ten O atoms. There are six shorter (2.56 Å) and four longer (2.68 Å) Nd–O bond lengths. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Nd–O bond lengths are 2.45 Å. In the fourth Nd site, Nd is bonded in a 4-coordinate geometry to four O and four Br atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Nd–O bond lengths. There are a spread of Nd–Br bond distances ranging from 3.19–3.26 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. In the second Te site, Te is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.90 Å) and two longer (1.93 Å) Te–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Nd and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Nd and one Te atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Nd and one Te atom. In the fourth O site, O is bonded to three Nd and one Te atom to form distorted ONd3Te tetrahedra that share corners with three equivalent ONd3Te tetrahedra, corners with four BrRb2Nd2 tetrahedra, corners with two equivalent ORbNd2Te trigonal pyramids, an edgeedge with one ONd3Te tetrahedra, and an edgeedge with one ORbNd2Te trigonal pyramid. In the fifth O site, O is bonded to one Rb, two Nd, and one Te atom to form distorted ORbNd2Te trigonal pyramids that share corners with two equivalent ONd3Te tetrahedra, corners with four BrRb2Nd2 tetrahedra, corners with four equivalent ORbNd2Te trigonal pyramids, an edgeedge with one ONd3Te tetrahedra, and edges with three equivalent ORbNd2Te trigonal pyramids. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four equivalent Rb atoms. In the second Br site, Br is bonded to two equivalent Rb and two equivalent Nd atoms to form BrRb2Nd2 tetrahedra that share corners with four equivalent ONd3Te tetrahedra, corners with ten BrRb3Nd tetrahedra, corners with four equivalent ORbNd2Te trigonal pyramids, and edges with five BrRb2Nd2 tetrahedra. In the third Br site, Br is bonded to three Rb and one Nd atom to form distorted BrRb3Nd tetrahedra that share corners with two equivalent ONd3Te tetrahedra, corners with nine BrRb3Nd tetrahedra, corners with two equivalent ORbNd2Te trigonal pyramids, edges with four BrRb2Nd2 tetrahedra, and a faceface with one BrRb3Nd tetrahedra. In the fourth Br site, Br is bonded to three Rb and one Nd atom to form distorted BrRb3Nd tetrahedra that share corners with two equivalent ONd3Te tetrahedra, corners with five BrRb2Nd2 tetrahedra, corners with two equivalent ORbNd2Te trigonal pyramids, edges with six equivalent BrRb3Nd tetrahedra, and a faceface with one BrRb3Nd tetrahedra.