Materials Data on SmU2Se5 by Materials Project

Dataset · Thu Apr 18 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1665535· OSTI ID:1665535

U2SmSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.15 Å. Sm3+ is bonded to seven Se2- atoms to form distorted edge-sharing SmSe7 pentagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.82–3.02 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent U+3.50+ and one Sm3+ atom to form distorted SeSmU4 square pyramids that share corners with eight SeSmU4 square pyramids, a cornercorner with one SeSmU4 trigonal bipyramid, corners with four equivalent SeSm2U2 trigonal pyramids, an edgeedge with one SeSmU4 square pyramid, edges with four equivalent SeSmU4 trigonal bipyramids, edges with four equivalent SeSm2U2 trigonal pyramids, and a faceface with one SeSmU4 square pyramid. In the second Se2- site, Se2- is bonded to four equivalent U+3.50+ and one Sm3+ atom to form distorted SeSmU4 trigonal bipyramids that share corners with six SeSmU4 square pyramids, corners with four equivalent SeSmU4 trigonal bipyramids, corners with four equivalent SeSm2U2 trigonal pyramids, edges with six SeSmU4 square pyramids, and edges with four equivalent SeSm2U2 trigonal pyramids. In the third Se2- site, Se2- is bonded to four equivalent U+3.50+ and one Sm3+ atom to form SeSmU4 square pyramids that share corners with four equivalent SeSmU4 square pyramids, corners with five equivalent SeSmU4 trigonal bipyramids, corners with eight equivalent SeSm2U2 trigonal pyramids, edges with three SeSmU4 square pyramids, edges with two equivalent SeSmU4 trigonal bipyramids, edges with two equivalent SeSm2U2 trigonal pyramids, and a faceface with one SeSmU4 square pyramid. In the fourth Se2- site, Se2- is bonded to two equivalent U+3.50+ and two equivalent Sm3+ atoms to form distorted SeSm2U2 trigonal pyramids that share corners with six SeSmU4 square pyramids, corners with two equivalent SeSmU4 trigonal bipyramids, corners with six equivalent SeSm2U2 trigonal pyramids, edges with three SeSmU4 square pyramids, edges with two equivalent SeSmU4 trigonal bipyramids, and an edgeedge with one SeSm2U2 trigonal pyramid.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1665535
• Report Number(s): mp-1209051
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Se-Sm-U
SmU2Se5
crystal structure