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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Zn atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.03–3.08 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. In the second Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg6Zn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.68 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.73–2.98 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 7-coordinate geometry to five equivalent Mg and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Mg and four Zn atoms. Both Zn–Zn bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2(PO4)2 by Materials Project

MgZn2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are two shorter (2.00 Å) and four longer (2.21 Å) Mg–O bond lengths. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 1.98–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗