Materials Data on U2Tl2Mo3O16 by Materials Project

Abstract

U2Mo3Tl2O16 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. 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 five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.38 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.59 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms.