Materials Data on SmMoI4O15 by Materials Project

Abstract

SmMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.49 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.23 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.57 Å) O–I bond lengths. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.41 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one Sm and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.