Materials Data on K2U(SO6)2 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1677162· OSTI ID:1677162

K2U(SO6)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one S atom.

• 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: 1677162
• Report Number(s): mp-1199364
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-O-S-U
K2U(SO6)2
crystal structure