Materials Data on UTl2Cr2O10 by Materials Project

Abstract

UCr2Tl2O10 crystallizes in the orthorhombic Pca2_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 CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.49 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.34 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.44 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.43 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.31 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Tl1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Cr6+, and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Cr6+, and one Tl1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Tl1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Cr6+, and one Tl1+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom.