Materials Data on CsNa3U4(MoO10)2 by Materials Project

Abstract

CsNa3U4(MoO10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.65 Å. There are two inequivalent Na1+ sites. In the first 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 2.47–2.82 Å. In the second 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 2.38–2.89 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.87–2.48 Å. In the second U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.59 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one U6+, and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Na1+, and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U6+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Na1+, and one Mo6+ atom.