Materials Data on KU2SO12 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1694674· OSTI ID:1694674

(KU2SO11)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one KU2SO11 framework. In the KU2SO11 framework, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.17 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.50 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.49 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one U and one S atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the third O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the ninth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one K and one U 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: 1694674
• Report Number(s): mp-1225225
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-O-S-U
KU2SO12
crystal structure