Materials Data on Rb2Th7Se15 by Materials Project

Abstract

Rb2Th7Se15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.63 Å. There are seven inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.92–3.05 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.94–3.15 Å. In the third Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.95–3.18 Å. In the fourth Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.89–3.13 Å. In the fifth Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.92–3.11 Å. In the sixth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.13 Å. In the seventh Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.94–3.33 Å. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Th4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Th4+ atoms to form distorted SeRb2Th3 square pyramids that share corners with three SeRb2Th3 square pyramids and corners with two equivalent SeRbTh4 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Th4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Th4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Th4+ atoms. In the seventh Se2- site, Se2- is bonded to one Rb1+ and four Th4+ atoms to form distorted SeRbTh4 trigonal bipyramids that share corners with three SeRb2Th3 square pyramids, corners with two equivalent SeRbTh3 tetrahedra, corners with two equivalent SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRbTh3 tetrahedra, and a faceface with one SeRb2Th3 square pyramid. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Th4+ atoms. In the ninth Se2- site, Se2- is bonded to four Th4+ atoms to form distorted SeTh4 trigonal pyramids that share a cornercorner with one SeRb2Th3 square pyramid, corners with two equivalent SeRbTh3 tetrahedra, corners with two SeRbTh4 trigonal bipyramids, corners with two equivalent SeTh4 trigonal pyramids, an edgeedge with one SeRb2Th3 square pyramid, and edges with two equivalent SeRbTh4 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Th4+ atoms to form distorted SeRb2Th3 square pyramids that share a cornercorner with one SeRb2Th3 square pyramid, corners with two equivalent SeRbTh3 tetrahedra, corners with three SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, an edgeedge with one SeRbTh4 trigonal bipyramid, an edgeedge with one SeTh4 trigonal pyramid, and a faceface with one SeRbTh4 trigonal bipyramid. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Th4+ atoms. In the twelfth Se2- site, Se2- is bonded to one Rb1+ and three Th4+ atoms to form distorted SeRbTh3 tetrahedra that share corners with two equivalent SeRb2Th3 square pyramids, corners with two equivalent SeRbTh4 trigonal bipyramids, corners with two equivalent SeTh4 trigonal pyramids, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, and edges with two SeRbTh4 trigonal bipyramids. In the thirteenth Se2- site, Se2- is bonded to one Rb1+ and four Th4+ atoms to form distorted SeRbTh4 trigonal bipyramids that share corners with two equivalent SeRb2Th3 square pyramids, corners with four SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, and edges with two equivalent SeTh4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms.