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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgPb2 by Materials Project

MgPb2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six Pb atoms. There are three shorter (3.22 Å) and three longer (3.26 Å) Mg–Pb bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pb atoms. All Pb–Pb bond lengths are 3.60 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of corner, edge, and face-sharing PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.52 Å. In the third Pb site, Pb is bonded in a 12-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Pb by Materials Project

Mg5Pb crystallizes in the trigonal R32 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 Pb atoms. Both Mg–Pb bond lengths are 3.24 Å. In the second Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Pb atoms. All Mg–Pb bond lengths are 3.25 Å. Pb is bonded to twelve Mg atoms to form a mixture of corner and edge-sharing PbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Pb by Materials Project

Mg5Pb crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Mg5Pb sheet oriented in the (0, 0, 1) direction. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Pb atoms to form a mixture of distorted corner and edge-sharing MgPb2 cuboctahedra. Both Mg–Pb bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Pb atoms to form a mixture of distorted corner and edge-sharing MgPb2 cuboctahedra. Both Mg–Pb bond lengths are 3.29 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to one Pb atom. The Mg–Pb bond length is 3.25 Å. In the fourth Mg site, Mg is bonded to two equivalent Pb atoms to form a mixture of distorted corner and edge-sharing MgPb2 cuboctahedra. Both Mg–Pb bond lengths are 3.26 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Pb atoms. There are one shorter (3.18 Å) and two longer (3.24 Å) Mg–Pb bond lengths. Pb is bonded in a 12-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb2 by Materials Project

MgPb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgPb2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.24–3.38 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗