Materials Data on Cs3Sm7Te12 by Materials Project
Cs3Sm7Te12 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 3.89–4.02 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 3.79–4.04 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 3.75–4.24 Å. There are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Te bond distances ranging from 3.10–3.28 Å. In the second Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sm–Te bond distances ranging from 3.09–3.27 Å. In the third Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sm–Te bond distances ranging from 3.09–3.24 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Sm–Te bond distances ranging from 3.09–3.25 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sm–Te bond distances ranging from 3.11–3.19 Å. In the sixth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form edge-sharing SmTe6 octahedra. There are a spread of Sm–Te bond distances ranging from 3.11–3.28 Å. In the seventh Sm3+ site, Sm3+ is bonded to six Te2- atoms to form edge-sharing SmTe6 octahedra. There are a spread of Sm–Te bond distances ranging from 3.08–3.30 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 Sm3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 square pyramids that share corners with two equivalent TeCsSm4 trigonal bipyramids, edges with four TeSm5 square pyramids, and an edgeedge with one TeCsSm4 trigonal bipyramid. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the fourth Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 square pyramids that share corners with four TeSm5 square pyramids, corners with three TeCsSm4 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCs2Sm3 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the seventh Te2- site, Te2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted TeCsSm4 trigonal bipyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with three TeCsSm4 trigonal bipyramids, and edges with two equivalent TeSm5 square pyramids. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted TeCsSm4 trigonal bipyramids that share corners with three TeCs2Sm3 square pyramids, corners with three TeCsSm4 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCs2Sm3 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded to five Sm3+ atoms to form TeSm5 square pyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with two equivalent TeCs2Sm3 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCsSm4 trigonal bipyramids. In the tenth Te2- site, Te2- is bonded to five Sm3+ atoms to form TeSm5 square pyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with two equivalent TeCs2Sm3 trigonal bipyramids, edges with four TeSm5 square pyramids, and edges with three TeCsSm4 trigonal bipyramids. In the eleventh Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 trigonal bipyramids that share corners with four TeSm5 square pyramids, edges with three TeSm5 square pyramids, and edges with four TeCsSm4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms.