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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgPt5 by Materials Project

MgPt5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgPt5 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a distorted q6 geometry to ten Pt+0.40- atoms. There are a spread of Mg–Pt bond distances ranging from 2.73–2.84 Å. There are five inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded to two equivalent Mg2+ atoms to form distorted PtMg2 cuboctahedra that share corners with six PtMg2 cuboctahedra and an edgeedge with one PtMg3 cuboctahedra. In the second Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ atoms. In the third Pt+0.40- site, Pt+0.40- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the fourth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ atoms. In the fifth Pt+0.40- site, Pt+0.40- is bonded to three equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing PtMg3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPt5 by Materials Project

MgPt5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 10-coordinate geometry to ten Pt+0.40- atoms. There are a spread of Mg–Pt bond distances ranging from 2.70–2.95 Å. There are five inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded to twelve Pt+0.40- atoms to form PtPt12 cuboctahedra that share corners with twelve PtPt12 cuboctahedra, edges with three equivalent PtMg2Pt10 cuboctahedra, and faces with six PtPt12 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–3.02 Å. In the second Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to four equivalent Mg2+ and four Pt+0.40- atoms. Both Pt–Pt bond lengths are 2.79 Å. In the third Pt+0.40- site, Pt+0.40- is bonded to two equivalent Mg2+ and ten Pt+0.40- atoms to form a mixture of edge, face, and corner-sharing PtMg2Pt10 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Pt–Pt bond lengths. In the fourth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and four equivalent Pt+0.40- atoms. In the fifth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and six Pt+0.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPt5 by Materials Project

MgPt5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg2+ is bonded to twelve Pt+0.40- atoms to form a mixture of edge and face-sharing MgPt12 cuboctahedra. All Mg–Pt bond lengths are 2.82 Å. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a distorted water-like geometry to two equivalent Mg2+ atoms. In the second Pt+0.40- site, Pt+0.40- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗