Materials Data on Mg2B4H22C2S by Materials Project

Abstract

Mg2B4C2H22S crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to eight H+0.82+ and one S2- atom. There are a spread of Mg–H bond distances ranging from 2.07–2.27 Å. The Mg–S bond length is 2.67 Å. In the second Mg2+ site, Mg2+ is bonded to eight H+0.82+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 2.04–2.10 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.82+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.82+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.82+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the fourth B3- site, B3- is bonded to four H+0.82+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.82+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.82+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. There are twenty-two inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the eighth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the ninth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the tenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the eleventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the twelfth H+0.82+ site, H+0.82+ is bonded in a distorted single-bond geometry to one Mg2+ and one B3- atom. In the thirteenth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the fourteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fifteenth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the sixteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the seventeenth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the eighteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the nineteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the twentieth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the twenty-first H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the twenty-second H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two C4- atoms.