DOI: 10.17188/1699651
title: Materials Data on Cs2Na8U8Mo5O44 by Materials Project

description: Cs2Na8U8Mo5O44 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.64 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids and edges with five NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.55–2.73 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids and edges with five NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.72 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids, edges with three NaO6 octahedra, and an edgeedge with one MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.49–2.61 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.47–2.58 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 corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of U–O bond distances ranging from 1.87–2.53 Å. In the second U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.89–2.34 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the second Mo6+ site, Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All Mo–O bond lengths are 1.80 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two Na1+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two Na1+, and one U6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one U6+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Na1+, and two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Na1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Mo6+ atom.