DOI: 10.17188/1676719
title: Materials Data on Mg2B4H15 by Materials Project

description: Mg2B4H15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 1.95–2.20 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.02–2.18 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Mg–H bond distances ranging from 1.96–2.05 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 1.95–2.21 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.22–1.25 Å. In the third B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the fourth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. In the fifth B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the sixth B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the seventh B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the eighth B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are thirty inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the second H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the third H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two Mg and one B atom. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the seventh H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the eighth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the ninth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the tenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eleventh H site, H is bonded in a water-like geometry to one Mg and one B atom. In the twelfth H site, H is bonded in a water-like geometry to one Mg and one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fourteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fifteenth H site, H is bonded in a distorted single-bond geometry to one Mg and one B atom. In the sixteenth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the seventeenth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the eighteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the nineteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twentieth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-first H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-second H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-third H site, H is bonded in a water-like geometry to one Mg and one B atom. In the twenty-fourth H site, H is bonded in a water-like geometry to one Mg and one B atom. In the twenty-fifth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-sixth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one B atom. In the twenty-eighth H site, H is bonded in a distorted single-bond geometry to two Mg and one B atom. In the twenty-ninth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the thirtieth H site, H is bonded in an L-shaped geometry to one Mg and one B atom.