DOI: 10.17188/1739693
title: Materials Data on PrU2S5 by Materials Project

description: U2PrS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ 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 2.65–2.86 Å. In the second U+3.50+ site, U+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.81–3.06 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.04 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three U+3.50+ and one Pr3+ atom to form distorted SPrU3 tetrahedra that share corners with six SPr2U3 square pyramids, corners with two equivalent SPrU3 tetrahedra, corners with two equivalent SPr2U3 trigonal bipyramids, corners with four equivalent SPrU3 trigonal pyramids, edges with three SPr2U3 square pyramids, edges with two equivalent SPr2U3 trigonal bipyramids, and an edgeedge with one SPrU3 trigonal pyramid. In the second S2- site, S2- is bonded to three U+3.50+ and one Pr3+ atom to form distorted SPrU3 trigonal pyramids that share corners with six SPr2U3 square pyramids, corners with four equivalent SPrU3 tetrahedra, corners with two equivalent SPr2U3 trigonal bipyramids, corners with two equivalent SPrU3 trigonal pyramids, edges with three SPr2U3 square pyramids, an edgeedge with one SPrU3 tetrahedra, and edges with two equivalent SPr2U3 trigonal bipyramids. In the third S2- site, S2- is bonded to three U+3.50+ and two equivalent Pr3+ atoms to form distorted SPr2U3 square pyramids that share corners with eight SPr2U3 square pyramids, corners with two equivalent SPrU3 tetrahedra, a cornercorner with one SPr2U3 trigonal bipyramid, corners with two equivalent SPrU3 trigonal pyramids, an edgeedge with one SPr2U3 square pyramid, edges with two equivalent SPrU3 tetrahedra, edges with four equivalent SPr2U3 trigonal bipyramids, edges with two equivalent SPrU3 trigonal pyramids, and a faceface with one SPr2U3 square pyramid. In the fourth S2- site, S2- is bonded to three U+3.50+ and two equivalent Pr3+ atoms to form distorted SPr2U3 trigonal bipyramids that share corners with six SPr2U3 square pyramids, corners with two equivalent SPrU3 tetrahedra, corners with four equivalent SPr2U3 trigonal bipyramids, corners with two equivalent SPrU3 trigonal pyramids, edges with six SPr2U3 square pyramids, edges with two equivalent SPrU3 tetrahedra, and edges with two equivalent SPrU3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three U+3.50+ and two equivalent Pr3+ atoms to form SPr2U3 square pyramids that share corners with four equivalent SPr2U3 square pyramids, corners with four equivalent SPrU3 tetrahedra, corners with five equivalent SPr2U3 trigonal bipyramids, corners with four equivalent SPrU3 trigonal pyramids, edges with three SPr2U3 square pyramids, an edgeedge with one SPrU3 tetrahedra, edges with two equivalent SPr2U3 trigonal bipyramids, an edgeedge with one SPrU3 trigonal pyramid, and a faceface with one SPr2U3 square pyramid.