Title: Materials Data on Na3U2H5(Se2O9)2 by Materials Project

Abstract

Na3U2H5(Se2O9)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na3U2H5(Se2O9)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.54 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 2.39–2.89 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. 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 NaO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of U–O bond distancesmore » ranging from 1.82–2.58 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of U–O bond distances ranging from 1.81–2.57 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.78 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.75 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two U6+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one H1+, and one Se4+ atom. In the thirteenth O2- site, O2- is bonded to three Na1+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa3Se tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa3Se tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1198473

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; Na3U2H5(Se2O9)2; H-Na-O-Se-U

OSTI Identifier:

1691359

DOI:

https://doi.org/10.17188/1691359