Materials Data on Yb3B3O7 by Materials Project

Yb3B3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.07–2.68 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to one B and six O atoms. The Yb–B bond length is 2.57 Å. There are a spread of Yb–O bond distances ranging from 2.28–2.75 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.07–2.71 Å. There are four inequivalent B sites. In the first B site, B is bonded in a linear geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) B–O bond length. In the second B site, B is bonded in a linear geometry to two equivalent O atoms. Both B–O bond lengths are 1.27 Å. In the third B site, B is bonded in a bent 120 degrees geometry to two equivalent Yb and two equivalent O atoms. Both B–O bond lengths are 1.37 Å. In the fourth B site, B is bonded in a 4-coordinate geometry to four O atoms. There is two shorter (1.38 Å) and two longer (1.93 Å) B–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Yb and one B atom. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Yb and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Yb and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Yb and one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three equivalent Yb and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent Yb and one B atom. In the seventh O site, O is bonded in a see-saw-like geometry to two Yb and two equivalent B atoms.