Materials Data on CeB8ClO20 by Materials Project

CeB8O20Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.70 Å. There are eight 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 (1.38 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third 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 1.36–1.39 Å. In the fourth 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 1.36–1.40 Å. In the fifth 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 sixth 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 1.44–1.52 Å. In the seventh 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 1.43–1.56 Å. In the eighth 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. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a trigonal planar geometry to three B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 1.57 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ce and one B atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ce atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one B atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one B atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the twentieth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.