Title: Materials Data on UH6C2(SO4)2 by Materials Project

Abstract

U2CH3(SO4)4(CH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve methane molecules and two U2CH3(SO4)4 sheets oriented in the (0, 0, 1) direction. In each U2CH3(SO4)4 sheet, there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.47 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.46 Å. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.76 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There aremore » four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.50 Å) S–O bond length. In the third S2- site, S2- is bonded to one C4+ and three O2- atoms to form distorted SCO3 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.48 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1196853

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; UH6C2(SO4)2; C-H-O-S-U

OSTI Identifier:

1708109

DOI:

https://doi.org/10.17188/1708109