Materials Data on UCr(HO3)2 by Materials Project

Abstract

UCr(HO3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four UCr(HO3)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.66 Å) and one longer (2.69 Å) U–H bond lengths. There are a spread of U–O bond distances ranging from 1.79–2.29 Å. In the second U6+ site, U6+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) U–H bond lengths. There are a spread of U–O bond distances ranging from 1.80–2.29 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. In the second Cr4+ site, Cr4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr4+ 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 2-coordinate geometry to one U6+ and one Cr4+ 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+ and one Cr4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr4+ atom.