Materials Data on SmB7H7O17 by Materials Project

Abstract

SmB7H7O17 crystallizes in the triclinic P-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 2.42–2.49 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 are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second 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 1.35–1.40 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. 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 1.46–1.53 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 1.46–1.53 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. In the seventh 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. There are seven inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fifth O site, O is bonded in a trigonal planar geometry to two B and one H atom. In the sixth O site, O is bonded in a trigonal planar geometry to two B and one H atom. In the seventh O site, O is bonded in a trigonal planar geometry to two B and one H atom. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm, one B, and one H atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm, one B, and one H atom. 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 distorted bent 120 degrees geometry to one Sm and two B atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one H atom.