Materials Data on Cs3Y7Se12 by Materials Project

Abstract

Cs3Y7Se12 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 3.68–3.83 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 3.54–3.82 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 3.53–4.04 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form edge-sharing YSe6 octahedra. There are a spread of Y–Se bond distances ranging from 2.80–3.02 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form edge-sharing YSe6 octahedra. There are a spread of Y–Se bond distances ranging from 2.83–2.98 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Y–Se bond distances ranging from 2.82–2.99 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Y–Se bond distances ranging from 2.81–2.99 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Y–Se bond distances ranging from 2.86–2.92 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Se bond distances ranging from 2.81–3.02 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Se bond distances ranging from 2.82–3.04 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+ and four Y3+ atoms to form distorted SeCsY4 trigonal bipyramids that share corners with two equivalent SeCs2Y3 square pyramids, corners with three SeCs2Y3 trigonal bipyramids, and edges with three SeY5 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Y3+ atoms. In the third Se2- site, Se2- is bonded to five Y3+ atoms to form SeY5 square pyramids that share corners with two equivalent SeCs2Y3 trigonal bipyramids, edges with four SeY5 square pyramids, and edges with two equivalent SeCsY4 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Y3+ atoms to form SeY5 square pyramids that share corners with two equivalent SeCs2Y3 trigonal bipyramids, edges with two equivalent SeY5 square pyramids, and an edgeedge with one SeCs2Y3 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Y3+ atoms to form distorted SeCs2Y3 square pyramids that share corners with two equivalent SeCsY4 trigonal bipyramids, edges with four SeY5 square pyramids, and an edgeedge with one SeCsY4 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Y3+ atoms to form distorted SeCs2Y3 trigonal bipyramids that share corners with four SeY5 square pyramids, a cornercorner with one SeCsY4 trigonal bipyramid, an edgeedge with one SeY5 square pyramid, and edges with two equivalent SeCs2Y3 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Y3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Y3+ atoms.