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All sourcesNASA NTRSDOE OSTI
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↗