DOI: 10.17188/1674421
title: Materials Data on Rb3La3(BO3)4 by Materials Project

description: Rb3La3(BO3)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.03 Å. In the second 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 2.83–3.31 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 2.91–3.37 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.69 Å. In the second La3+ site, La3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.62 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second 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 1.37–1.40 Å. 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 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, three La3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one La3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one La3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent La3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two La3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent La3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two La3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one La3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two La3+, and one B3+ atom.