DOI: 10.17188/1719477
title: Materials Data on Li3MgZn5(BH4)15 by Materials Project

description: Li3MgZn5(BH4)15 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six H atoms to form LiH6 octahedra that share corners with six BH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.84–1.92 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 2.04–2.15 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 2.04–2.13 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.09 Å) and two longer (2.10 Å) Li–H bond lengths. Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.05–2.31 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.84–1.94 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.86–1.88 Å. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.85–1.89 Å. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There is four shorter (1.86 Å) and two longer (1.88 Å) Zn–H bond length. In the fifth Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There is two shorter (1.84 Å) and four longer (1.93 Å) Zn–H bond length. In the sixth Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There is four shorter (1.87 Å) and two longer (1.88 Å) Zn–H bond length. There are fourteen inequivalent B sites. In the first B site, B is bonded to four H atoms to form BH4 tetrahedra that share corners with two equivalent LiH6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.20 Å) and two longer (1.25 Å) B–H bond length. In the second B site, B is bonded to four H atoms to form BH4 tetrahedra that share corners with two equivalent LiH6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.20 Å) and two longer (1.25 Å) B–H bond length. In the third B site, B is bonded to four H atoms to form BH4 tetrahedra that share corners with two equivalent LiH6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.20 Å) and two longer (1.26 Å) B–H bond length. In the fourth B site, B is bonded to four H atoms to form BH4 tetrahedra that share corners with two equivalent LiH6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is two shorter (1.20 Å) and two longer (1.24 Å) B–H bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the sixth B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the seventh B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the eighth B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the ninth B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the tenth B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the eleventh B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the twelfth B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the thirteenth B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the fourteenth B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. There are forty-two inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Mg and one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a distorted single-bond geometry to one Mg and one B atom. In the fourth H site, H is bonded in a single-bond geometry to 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 a single-bond geometry to one B atom. In the seventh H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eighth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the ninth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the tenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twelfth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the fourteenth H site, H is bonded in an L-shaped geometry to one Li 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 Li and one B atom. In the seventeenth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the eighteenth H site, H is bonded in an L-shaped geometry to one Li 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 Li and one B atom. In the twenty-first H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twenty-second H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twenty-third H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twenty-fourth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twenty-fifth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twenty-sixth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twenty-seventh H site, H is bonded in a water-like geometry to one Mg and one B atom. In the twenty-eighth H site, H is bonded in a water-like geometry to one Li and one B atom. In the twenty-ninth H site, H is bonded in a water-like geometry to one Mg and one B atom. In the thirtieth H site, H is bonded in a water-like geometry to one Li and one B atom. In the thirty-first H site, H is bonded in a water-like geometry to one Li and one B atom. In the thirty-second H site, H is bonded in a water-like geometry to one Li and one B atom. In the thirty-third H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the thirty-fourth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the thirty-fifth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the thirty-sixth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the thirty-seventh H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the thirty-eighth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the thirty-ninth H site, H is bonded in a bent 150 degrees geometry to one Li and one B atom. In the fortieth H site, H is bonded in a bent 150 degrees geometry to one Li and one B atom. In the forty-first H site, H is bonded in a bent 150 degrees geometry to one Li and one B atom. In the forty-second H site, H is bonded in a bent 150 degrees geometry to one Li and one B atom.