DOI: 10.17188/1698428
title: Materials Data on Rb18Mg6B29O58F by Materials Project

description: Rb18Mg6B29O58F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.17 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.40 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.15 Å. In the fourth Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.21 Å. In the fifth Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.09 Å. In the sixth Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.26 Å. In the seventh Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.17 Å. In the eighth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.20 Å. In the ninth Rb site, Rb is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.22 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.95–1.97 Å. In the second Mg site, Mg is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.94–1.97 Å. In the third Mg site, Mg is bonded to three O and one F atom to form corner-sharing MgO3F tetrahedra. There is two shorter (1.92 Å) and one longer (1.94 Å) Mg–O bond length. The Mg–F bond length is 1.93 Å. There are fifteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the twelfth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourteenth B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the third O site, O is bonded in a 2-coordinate geometry to two Rb, one Mg, and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to three Rb and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Mg, and one B atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Rb and two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Rb and two B atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Rb, one Mg, and one B atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mg, and one B atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two B atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Rb and two B atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to three Rb, one Mg, and one B atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one Mg, and one B atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Rb, one Mg, and one B atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two B atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to three Rb, one Mg, and one B atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Rb, one Mg, and one B atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Rb, one Mg, and one B atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to two Rb, one Mg, and one B atom. F is bonded in a linear geometry to two equivalent Mg atoms.