DOI: 10.17188/1699877
title: Materials Data on Cs3Tb7Te12 by Materials Project

description: Cs3Tb7Te12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.78–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.26 Å. There are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.05–3.24 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–Te bond distances ranging from 3.04–3.22 Å. In the third Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the fourth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form edge-sharing TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.08–3.22 Å. In the fifth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form edge-sharing TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.05–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Tb–Te bond distances ranging from 3.05–3.19 Å. In the seventh Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tb–Te bond distances ranging from 3.05–3.20 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 square pyramids that share corners with two equivalent TeCsTb4 trigonal bipyramids, edges with four TeCs2Tb3 square pyramids, and an edgeedge with one TeCsTb4 trigonal bipyramid. In the third Te2- site, Te2- is bonded to five Tb3+ atoms to form TeTb5 square pyramids that share corners with four TeCs2Tb3 trigonal bipyramids, edges with two equivalent TeTb5 square pyramids, and edges with three TeCsTb4 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded to five Tb3+ atoms to form TeTb5 square pyramids that share corners with four TeCs2Tb3 trigonal bipyramids, edges with four TeCs2Tb3 square pyramids, and edges with three TeCsTb4 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 trigonal bipyramids that share corners with four TeTb5 square pyramids, corners with three TeCsTb4 trigonal bipyramids, an edgeedge with one TeTb5 square pyramid, and edges with four TeCs2Tb3 trigonal bipyramids. In the seventh Te2- site, Te2- is bonded to one Cs1+ and four Tb3+ atoms to form distorted TeCsTb4 trigonal bipyramids that share corners with five TeCsTb4 trigonal bipyramids and edges with two equivalent TeTb5 square pyramids. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Tb3+ atoms to form distorted TeCsTb4 trigonal bipyramids that share corners with two equivalent TeCs2Tb3 square pyramids, corners with four TeCsTb4 trigonal bipyramids, edges with three TeCs2Tb3 square pyramids, and edges with two equivalent TeCs2Tb3 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tb3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms. In the eleventh Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 trigonal bipyramids that share corners with four TeTb5 square pyramids, an edgeedge with one TeTb5 square pyramid, and edges with six TeCsTb4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms.