Materials Data on Cs3Sm7Se12 by Materials Project

Abstract

Cs3Sm7Se12 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 Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.98 Å. There are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form edge-sharing SmSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.86–3.09 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form edge-sharing SmSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.89–3.06 Å. In the third Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sm–Se bond distances ranging from 2.92–2.98 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Se bond distances ranging from 2.87–3.07 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Se bond distances ranging from 2.88–3.10 Å. In the sixth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Sm–Se bond distances ranging from 2.87–3.04 Å. In the seventh Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Sm–Se bond distances ranging from 2.87–3.04 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted SeCs2Sm3 square pyramids that share corners with four SeSm5 square pyramids, a cornercorner with one SeCsSm4 trigonal bipyramid, and edges with three SeSm5 square pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the seventh Se2- site, Se2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted SeCs2Sm3 square pyramids that share corners with two equivalent SeCsSm4 trigonal bipyramids, edges with four SeCs2Sm3 square pyramids, and an edgeedge with one SeCsSm4 trigonal bipyramid. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the ninth Se2- site, Se2- is bonded to five Sm3+ atoms to form SeSm5 square pyramids that share corners with two equivalent SeCs2Sm3 square pyramids, edges with four SeCs2Sm3 square pyramids, and edges with two equivalent SeCsSm4 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to five Sm3+ atoms to form SeSm5 square pyramids that share corners with two equivalent SeCs2Sm3 square pyramids and edges with three SeSm5 square pyramids. In the eleventh Se2- site, Se2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted SeCsSm4 trigonal bipyramids that share corners with three SeCs2Sm3 square pyramids, corners with two equivalent SeCsSm4 trigonal bipyramids, and edges with three SeCs2Sm3 square pyramids. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Sm3+ atoms.