Title: Materials Data on Na6UH2(S2O9)2 by Materials Project

Abstract

Na6UH2(S2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.70 Å. There are a spread of Na–O bond distances ranging from 2.32–2.50 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.93 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.63 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Na–H bond lengths are 2.49 Å. There are a spread of Na–O bond distances ranging from 2.51–2.80 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners withmore » six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.95 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Na–H bond lengths are 2.51 Å. There are two shorter (2.32 Å) and two longer (2.69 Å) Na–O bond lengths. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ atom. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to two Na1+ atoms. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U4+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U4+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U4+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one U4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one U4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1210511

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; Na6UH2(S2O9)2; H-Na-O-S-U

OSTI Identifier:

1664299

DOI:

https://doi.org/10.17188/1664299