Materials Data on CsMgBO3 by Materials Project

Abstract

CsMgBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.26 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.26 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.66 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.91 Å) and three longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.03 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.91–2.00 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.02 Å. There are four 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 1.38–1.40 Å. 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 1.36–1.41 Å. In the third 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 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 1.36–1.41 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Cs1+, one Mg2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Mg2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+, one Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cs1+, two Mg2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cs1+, two Mg2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two equivalent Mg2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two equivalent Mg2+, and one B3+ atom.