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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg10B16Ir19 by Materials Project

Mg10Ir19B16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ir and three equivalent B atoms. All Mg–Ir bond lengths are 2.83 Å. All Mg–B bond lengths are 2.69 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a tetrahedral geometry to four equivalent B atoms. All Ir–B bond lengths are 2.06 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to one Mg and four B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.18 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. All Ir–B bond lengths are 2.18 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two Mg and five Ir atoms. In the second B site, B is bonded in a 4-coordinate geometry to four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBIr by Materials Project

MgIrB crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six equivalent Ir and four equivalent B atoms. There are four shorter (2.69 Å) and two longer (2.74 Å) Mg–Ir bond lengths. All Mg–B bond lengths are 2.47 Å. In the second Mg site, Mg is bonded to four equivalent Ir and four equivalent B atoms to form a mixture of distorted edge and corner-sharing MgB4Ir4 hexagonal bipyramids. All Mg–Ir bond lengths are 2.89 Å. All Mg–B bond lengths are 2.82 Å. Ir is bonded in a 9-coordinate geometry to five Mg and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. B is bonded in a 9-coordinate geometry to four Mg, four equivalent Ir, and one B atom. The B–B bond length is 1.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4B3Ir2 by Materials Project

Mg4Ir2B3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Ir and four B atoms. There are a spread of Mg–Ir bond distances ranging from 2.73–2.98 Å. There are a spread of Mg–B bond distances ranging from 2.47–2.88 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three B atoms. There are a spread of Mg–B bond distances ranging from 2.37–2.49 Å. Ir is bonded in a 3-coordinate geometry to four equivalent Mg and three B atoms. There are a spread of Ir–B bond distances ranging from 2.00–2.17 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Mg, two equivalent Ir, and one B atom. The B–B bond length is 1.69 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Mg, two equivalent Ir, and one B atom. In the third B site, B is bonded in a square co-planar geometry to two equivalent Mg and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗