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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2Mg(SO6)2 by Materials Project

Na2Mg(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mg atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg(SO6)2 by Materials Project

Na2Mg(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are two shorter (2.05 Å) and four longer (2.08 Å) Mg–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mg atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mg atom.

36 MATERIALS SCIENCE↗