DOI: 10.17188/1701258
title: Materials Data on NdThUS5 by Materials Project

description: UThNdS5 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 2.67–2.91 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.00 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.10 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Nd3+ atoms to form distorted SNd2U2 trigonal pyramids that share corners with six SNd2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with two equivalent SNd2Th2U trigonal bipyramids, corners with four equivalent SNd2U2 trigonal pyramids, edges with three SNd2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SNd2Th2U 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 SNd2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with two equivalent SNd2Th2U trigonal bipyramids, corners with two equivalent SNd2U2 trigonal pyramids, edges with three SNd2Th2U square pyramids, edges with two equivalent SNd2Th2U trigonal bipyramids, and an edgeedge with one SNd2U2 trigonal pyramid. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Nd3+ atoms to form distorted SNd2Th2U square pyramids that share corners with eight SNd2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, a cornercorner with one SNd2Th2U trigonal bipyramid, corners with two equivalent SNd2U2 trigonal pyramids, an edgeedge with one SNd2Th2U square pyramid, edges with two equivalent STh2U2 tetrahedra, edges with four equivalent SNd2Th2U trigonal bipyramids, edges with two equivalent SNd2U2 trigonal pyramids, and a faceface with one SNd2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Nd3+ atoms to form distorted SNd2Th2U trigonal bipyramids that share corners with six SNd2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with four equivalent SNd2Th2U trigonal bipyramids, corners with two equivalent SNd2U2 trigonal pyramids, edges with six SNd2Th2U square pyramids, edges with two equivalent STh2U2 tetrahedra, and edges with two equivalent SNd2U2 trigonal pyramids. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Nd3+ atoms to form SNd2Th2U square pyramids that share corners with four equivalent SNd2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with five equivalent SNd2Th2U trigonal bipyramids, corners with four equivalent SNd2U2 trigonal pyramids, edges with three SNd2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, edges with two equivalent SNd2Th2U trigonal bipyramids, an edgeedge with one SNd2U2 trigonal pyramid, and a faceface with one SNd2Th2U square pyramid.