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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgB4 by Materials Project

MgB4 is Magnesium tetraboride structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 1-coordinate geometry to eleven B atoms. There are a spread of Mg–B bond distances ranging from 2.37–2.77 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the second B site, B is bonded in a 7-coordinate geometry to three equivalent Mg and four B atoms. Both B–B bond lengths are 1.71 Å. In the third B site, B is bonded in a 8-coordinate geometry to three equivalent Mg and five B atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgB2 by Materials Project

MgB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mg is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing MgB12 cuboctahedra. All Mg–B bond lengths are 2.50 Å. B is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent B atoms. All B–B bond lengths are 1.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgB7 by Materials Project

MgB7 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Mg–B bond distances ranging from 2.18–2.45 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Mg–B bond distances ranging from 2.34–2.85 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Mg and three B atoms. There is two shorter (1.75 Å) and one longer (1.80 Å) B–B bond length. In the second B site, B is bonded in a 8-coordinate geometry to two Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Mg and six B atoms. There is two shorter (1.79 Å) and one longer (1.85 Å) B–B bond length. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.76 Å) and two longer (1.81 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to two equivalent Mg and six B atoms. There is one shorter (1.81 Å) and one longer (1.86 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgB3 by Materials Project

MgB3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to one Mg and twelve B atoms. The Mg–Mg bond length is 2.85 Å. There are eight shorter (2.83 Å) and four longer (2.96 Å) Mg–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Mg and five B atoms. There are a spread of B–B bond distances ranging from 1.64–1.75 Å. In the second B site, B is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent B atoms.

36 MATERIALS SCIENCE↗