Materials Data on Y3B3O7 by Materials Project
Y3B3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one B and seven O atoms to form distorted YBO7 hexagonal bipyramids that share corners with two YB2O6 hexagonal bipyramids and edges with six equivalent YBO7 hexagonal bipyramids. The Y–B bond length is 2.66 Å. There are a spread of Y–O bond distances ranging from 2.18–2.56 Å. In the second Y site, Y is bonded to two B and six O atoms to form distorted YB2O6 hexagonal bipyramids that share corners with two YBO7 hexagonal bipyramids and edges with six equivalent YB2O6 hexagonal bipyramids. There are one shorter (2.68 Å) and one longer (2.69 Å) Y–B bond lengths. There are a spread of Y–O bond distances ranging from 2.37–2.55 Å. In the third Y site, Y is bonded to one B and seven O atoms to form a mixture of distorted edge and corner-sharing YBO7 hexagonal bipyramids. The Y–B bond length is 2.68 Å. There are a spread of Y–O bond distances ranging from 2.18–2.57 Å. There are four inequivalent B sites. In the first B site, B is bonded in a bent 120 degrees geometry to two Y 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 Y 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 Y 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 1.33–2.07 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Y and one B atom. In the second O site, O is bonded in a see-saw-like geometry to two Y and two equivalent B atoms. In the third O site, O is bonded in a 1-coordinate geometry to three equivalent Y and one B atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Y and one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three equivalent Y and one B atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Y and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three equivalent Y and one B atom.