Materials Data on ThCr2O10 by Materials Project

Abstract

ThCr2O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.32–2.62 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.86 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.69 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. In the fourth Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom. In the tenth O site, O is bonded in a linear geometry to one Th and one Cr atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Th atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom.