DOI: 10.17188/1687834
title: Materials Data on MgB2H7 by Materials Project

description: MgB2H7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgB2H7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Mg–H bond distances ranging from 1.96–2.12 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five H atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.14 Å. In the third Mg site, Mg is bonded to two B and six H atoms to form distorted MgB2H6 hexagonal bipyramids that share edges with three BH4 tetrahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Mg–B bond lengths. There are a spread of Mg–H bond distances ranging from 2.05–2.15 Å. In the fourth 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 1.99–2.13 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to one Mg and two H atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. In the second B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgB2H6 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the third B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgB2H6 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the fourth B site, B is bonded in a distorted water-like geometry to one Mg and two H atoms. There is one shorter (1.21 Å) and one longer (1.24 Å) B–H bond length. In the fifth B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgB2H6 hexagonal bipyramid. 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 are a spread of B–H bond distances ranging from 1.20–1.25 Å. In the seventh B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.21 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 three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. There are twenty-eight 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 single-bond geometry to one B atom. In the fourth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the fifth H site, H is bonded in a 2-coordinate geometry to one Mg and 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 single-bond geometry to one B atom. In the twelfth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the thirteenth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the fourteenth H site, H is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the fifteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the sixteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the seventeenth H site, H is bonded in an 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 a single-bond geometry to one B atom. In the twentieth H site, H is bonded in a distorted 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 a 1-coordinate geometry to one Mg and one B atom. In the twenty-third H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-fourth H site, H is bonded in an L-shaped 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 a distorted single-bond geometry to one Mg and one B atom. In the twenty-seventh H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one B atom.