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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgPb5 by Materials Project

MgPb5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgPb5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.33–3.55 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.40 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and one Pb atom. The Pb–Pb bond length is 3.41 Å. In the third Pb site, Pb is bonded in a distorted single-bond geometry to one Mg and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.38 Å. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg and five Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb5 by Materials Project

MgPb5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.36–3.51 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with twelve PbPb12 cuboctahedra, edges with three equivalent PbMg4Pb8 cuboctahedra, and faces with six PbPb12 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.49–3.58 Å. In the second Pb site, Pb is bonded to four equivalent Mg and eight Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbMg4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.41–3.53 Å. In the third Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and four Pb atoms. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and six Pb atoms. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb5 by Materials Project

MgPb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pb atoms to form a mixture of corner and edge-sharing MgPb12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.54 Å) Mg–Pb bond lengths. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.45–3.56 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.45–3.56 Å. In the third Pb site, Pb is bonded in a distorted trigonal planar geometry to three equivalent Mg and six Pb atoms. The Pb–Pb bond length is 3.53 Å. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pb atoms. Both Pb–Mg bond lengths are 3.54 Å. There are a spread of Pb–Pb bond distances ranging from 3.45–3.56 Å. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pb atoms.

36 MATERIALS SCIENCE↗