Materials Data on SmB7IO15 by Materials Project

Abstract

SmB7O15I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.77 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sm and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.96 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Sm atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 2.23 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom. I is bonded in a 1-coordinate geometry to two O atoms.