Materials Data on CeU2S5 by Materials Project

Abstract

U2CeS5 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 2.64–2.84 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 2.81–3.01 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–2.99 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three U+3.50+ and two equivalent Ce3+ atoms to form SCe2U3 square pyramids that share corners with four equivalent SCe2U3 square pyramids, corners with five equivalent SCe2U3 trigonal bipyramids, corners with eight SCeU3 trigonal pyramids, edges with three SCe2U3 square pyramids, edges with two equivalent SCe2U3 trigonal bipyramids, edges with two SCeU3 trigonal pyramids, and a faceface with one SCe2U3 square pyramid. In the second S2- site, S2- is bonded to three U+3.50+ and one Ce3+ atom to form distorted SCeU3 trigonal pyramids that share corners with six SCe2U3 square pyramids, corners with two equivalent SCe2U3 trigonal bipyramids, corners with six SCeU3 trigonal pyramids, edges with three SCe2U3 square pyramids, edges with two equivalent SCe2U3 trigonal bipyramids, and an edgeedge with one SCeU3 trigonal pyramid. In the third S2- site, S2- is bonded to three U+3.50+ and one Ce3+ atom to form distorted SCeU3 trigonal pyramids that share corners with six SCe2U3 square pyramids, corners with two equivalent SCe2U3 trigonal bipyramids, corners with six SCeU3 trigonal pyramids, edges with three SCe2U3 square pyramids, edges with two equivalent SCe2U3 trigonal bipyramids, and an edgeedge with one SCeU3 trigonal pyramid. In the fourth S2- site, S2- is bonded to three U+3.50+ and two equivalent Ce3+ atoms to form distorted SCe2U3 square pyramids that share corners with eight SCe2U3 square pyramids, a cornercorner with one SCe2U3 trigonal bipyramid, corners with four SCeU3 trigonal pyramids, an edgeedge with one SCe2U3 square pyramid, edges with four equivalent SCe2U3 trigonal bipyramids, edges with four SCeU3 trigonal pyramids, and a faceface with one SCe2U3 square pyramid. In the fifth S2- site, S2- is bonded to three U+3.50+ and two equivalent Ce3+ atoms to form distorted SCe2U3 trigonal bipyramids that share corners with six SCe2U3 square pyramids, corners with four equivalent SCe2U3 trigonal bipyramids, corners with four SCeU3 trigonal pyramids, edges with six SCe2U3 square pyramids, and edges with four SCeU3 trigonal pyramids.