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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(SiB6)2 by Materials Project

MgB12Si2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of sixteen boron molecules and four Mg(B4Si)2 clusters. In each Mg(B4Si)2 cluster, Mg2+ is bonded in a distorted bent 150 degrees geometry to two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.64 Å) Mg–Si bond lengths. There are six inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.08 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.07 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.17 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.00 Å. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.00 Å. In the sixth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one Si4- atom. The B–Si bond length is 2.07 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 5-coordinate geometry to one Mg2+ and four B+0.50+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to one Mg2+ and four B+0.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6SiB by Materials Project

Mg6BSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one B and two equivalent Si atoms. The Mg–B bond length is 2.45 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.66 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. Both Mg–Si bond lengths are 2.67 Å. In the fourth Mg site, Mg is bonded in a distorted square co-planar geometry to two equivalent B and two equivalent Si atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Si bond lengths are 2.74 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Si is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6SiB by Materials Project

Mg6BSi crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6BSi sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent B and one Si atom. Both Mg–B bond lengths are 2.69 Å. The Mg–Si bond length is 3.04 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.46 Å. In the third Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to one B and two equivalent Si atoms. The Mg–B bond length is 2.56 Å. Both Mg–Si bond lengths are 2.69 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Si atoms. Both Mg–Si bond lengths are 2.76 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Si is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗