Materials Data on CaU3(CO10)2 by Materials Project

Abstract

CaU3(CO10)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one UO8 hexagonal bipyramid and a cornercorner with one UO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.25–2.57 Å. There are three inequivalent U sites. In the first U site, U is bonded to eight O atoms to form distorted UO8 hexagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid and edges with four UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.55 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, edges with two equivalent UO8 hexagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share edges with two equivalent UO8 hexagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one C atom. In the third O site, O is bonded in a linear geometry to one Ca and one U atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.76 Å) O–O bond length. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two U and one C atom. In the seventh O site, O is bonded in a trigonal planar geometry to three U atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one U and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two U and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two U and one C atom. In the eleventh O site, O is bonded in a trigonal planar geometry to three U atoms. In the twelfth O site, O is bonded in a single-bond geometry to one U atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two U and one C atom. In the fourteenth O site, O is bonded in a single-bond geometry to one U atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ca atom. In the eighteenth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the nineteenth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one U atom.