Materials Data on ThSe(IO7)2 by Materials Project
ThSe(O7I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThSe(O7I)2 sheet oriented in the (1, 0, 0) direction. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.71 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.72 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.77 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Se and one I atom. The O–I bond length is 2.55 Å. In the twelfth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Th and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.89 Å. There are two inequivalent I sites. In the first I site, I is bonded in a tetrahedral geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms.