Materials Data on Rb3Y2(BO3)3 by Materials Project
Rb3Y2(BO3)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.57 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.24 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.21–2.36 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted corner and face-sharing YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.22–2.56 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, two Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, two Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two Y3+, and one B3+ atom.