DOI: 10.17188/1283437
title: Materials Data on RbLiB4O7 by Materials Project

description: LiRbB4O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.00 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 2.79–3.44 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.68 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 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 1.36–1.40 Å. In the fourth 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 1.33–1.44 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the sixth 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 1.36–1.41 Å. In the seventh 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 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms.