Materials Data on SrTh2Se5 by Materials Project

Abstract

SrTh2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.47 Å. There are two inequivalent Th4+ sites. In the first 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 2.86–3.06 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 3.01–3.17 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Th4+ atoms to form distorted SeTh4 trigonal pyramids that share corners with six SeSr2Th3 square pyramids, corners with six SeTh4 trigonal pyramids, edges with three SeSr2Th3 square pyramids, and an edgeedge with one SeTh4 trigonal pyramid. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Th4+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Sr2+ and three Th4+ atoms to form distorted SeSr2Th3 square pyramids that share corners with four equivalent SeSr2Th3 square pyramids, corners with eight SeSr2Th2 trigonal pyramids, edges with three SeSr2Th3 square pyramids, edges with two SeTh4 trigonal pyramids, and a faceface with one SeSr2Th3 square pyramid. In the fourth Se2- site, Se2- is bonded to two equivalent Sr2+ and three Th4+ atoms to form distorted SeSr2Th3 square pyramids that share corners with eight SeSr2Th3 square pyramids, corners with four SeTh4 trigonal pyramids, an edgeedge with one SeSr2Th3 square pyramid, edges with four SeSr2Th2 trigonal pyramids, and a faceface with one SeSr2Th3 square pyramid. In the fifth Se2- site, Se2- is bonded to two equivalent Sr2+ and two equivalent Th4+ atoms to form distorted SeSr2Th2 trigonal pyramids that share corners with six SeSr2Th3 square pyramids, corners with six SeTh4 trigonal pyramids, edges with three SeSr2Th3 square pyramids, and an edgeedge with one SeSr2Th2 trigonal pyramid.