Materials Data on Sm3B3O7 by Materials Project
Sm3B3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded to two B and six O atoms to form a mixture of distorted edge and corner-sharing SmB2O6 hexagonal bipyramids. There are one shorter (2.71 Å) and one longer (2.74 Å) Sm–B bond lengths. There are a spread of Sm–O bond distances ranging from 2.45–2.61 Å. In the second Sm site, Sm is bonded to one B and seven O atoms to form a mixture of distorted edge and corner-sharing SmBO7 hexagonal bipyramids. The Sm–B bond length is 2.76 Å. There are a spread of Sm–O bond distances ranging from 2.21–2.66 Å. In the third Sm site, Sm is bonded to one B and seven O atoms to form distorted SmBO7 hexagonal bipyramids that share corners with two SmB2O6 hexagonal bipyramids and edges with six equivalent SmBO7 hexagonal bipyramids. The Sm–B bond length is 2.73 Å. There are a spread of Sm–O bond distances ranging from 2.21–2.65 Å. There are four inequivalent B sites. In the first B site, B is bonded in a bent 120 degrees geometry to two Sm and two O atoms. Both B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a bent 120 degrees geometry to two equivalent Sm and two equivalent O atoms. Both B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a bent 120 degrees geometry to two equivalent Sm and two equivalent O atoms. Both B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a distorted bent 150 degrees geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.32–2.14 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Sm and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Sm and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to three equivalent Sm and one B atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Sm and one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three equivalent Sm and one B atom. In the sixth O site, O is bonded in a see-saw-like geometry to two Sm and two equivalent B atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to three equivalent Sm and one B atom.