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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(BC)2 by Materials Project

MgB2C2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.43–2.50 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.26–2.51 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.56–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.58 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.59 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to four Mg2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a distorted trigonal planar geometry to three Mg2+ and three B3+ atoms. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and three B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(B6C)2 by Materials Project

B12C2Mg crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of twenty-four boron, metallic molecules and four Mg(B3C)2 clusters. In each Mg(B3C)2 cluster, Mg2+ is bonded in a 2-coordinate geometry to two equivalent C4- atoms. Both Mg–C bond lengths are 2.29 Å. There are two inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.66 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.65 Å. C4- is bonded in a 5-coordinate geometry to one Mg2+, three B+0.50+, and one C4- atom. The C–C bond length is 1.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6BC by Materials Project

Mg6BC crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6BC sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to one B and one C atom. The Mg–B bond length is 2.48 Å. The Mg–C bond length is 2.21 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.83 Å. In the third 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 fourth Mg site, Mg is bonded in a bent 120 degrees geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.15 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. C is bonded in a 4-coordinate geometry to four Mg atoms.

36 MATERIALS SCIENCE↗