Materials Data on Be4B25 by Materials Project

Abstract

Be4B25 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a 7-coordinate geometry to eight B atoms. There are a spread of Be–B bond distances ranging from 1.92–2.47 Å. In the second Be site, Be is bonded in a 3-coordinate geometry to six B atoms. There are a spread of Be–B bond distances ranging from 1.85–2.40 Å. There are thirteen inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–2.04 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Be and six B atoms. There are a spread of B–B bond distances ranging from 1.74–1.97 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent Be and four B atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) B–B bond length. In the fourth B site, B is bonded in a 6-coordinate geometry to one Be and six B atoms. There are a spread of B–B bond distances ranging from 1.85–1.98 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to one Be and six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.80 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.79–1.91 Å. In the seventh B site, B is bonded in a 7-coordinate geometry to one Be and six B atoms. There are a spread of B–B bond distances ranging from 1.65–1.80 Å. In the eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.79–1.90 Å. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.95 Å) B–B bond length. In the tenth B site, B is bonded in a 2-coordinate geometry to one Be and five B atoms. The B–B bond length is 1.73 Å. In the eleventh B site, B is bonded in a 8-coordinate geometry to one Be and six B atoms. There is one shorter (1.71 Å) and one longer (1.76 Å) B–B bond length. In the twelfth B site, B is bonded in a 1-coordinate geometry to three Be and four B atoms. In the thirteenth B site, B is bonded in a 8-coordinate geometry to three Be and five B atoms.