DOI: 10.17188/1655076
title: Materials Data on SmThUS5 by Materials Project

description: UThSmS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.90 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–2.99 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.09 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Sm3+ atoms to form distorted SSm2U2 trigonal pyramids that share corners with six SSm2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with two equivalent SSm2Th2U trigonal bipyramids, corners with four equivalent SSm2U2 trigonal pyramids, edges with three SSm2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SSm2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SSm2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with two equivalent SSm2Th2U trigonal bipyramids, corners with two equivalent SSm2U2 trigonal pyramids, edges with three SSm2Th2U square pyramids, edges with two equivalent SSm2Th2U trigonal bipyramids, and an edgeedge with one SSm2U2 trigonal pyramid. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Sm3+ atoms to form distorted SSm2Th2U square pyramids that share corners with eight SSm2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, a cornercorner with one SSm2Th2U trigonal bipyramid, corners with two equivalent SSm2U2 trigonal pyramids, an edgeedge with one SSm2Th2U square pyramid, edges with two equivalent STh2U2 tetrahedra, edges with four equivalent SSm2Th2U trigonal bipyramids, edges with two equivalent SSm2U2 trigonal pyramids, and a faceface with one SSm2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Sm3+ atoms to form distorted SSm2Th2U trigonal bipyramids that share corners with six SSm2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with four equivalent SSm2Th2U trigonal bipyramids, corners with two equivalent SSm2U2 trigonal pyramids, edges with six SSm2Th2U square pyramids, edges with two equivalent STh2U2 tetrahedra, and edges with two equivalent SSm2U2 trigonal pyramids. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Sm3+ atoms to form SSm2Th2U square pyramids that share corners with four equivalent SSm2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with five equivalent SSm2Th2U trigonal bipyramids, corners with four equivalent SSm2U2 trigonal pyramids, edges with three SSm2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, edges with two equivalent SSm2Th2U trigonal bipyramids, an edgeedge with one SSm2U2 trigonal pyramid, and a faceface with one SSm2Th2U square pyramid.