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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2MgCl4 by Materials Project

Na2MgCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are four shorter (2.82 Å) and two longer (2.97 Å) Na–Cl bond lengths. Mg2+ is bonded to six Cl1- atoms to form edge-sharing MgCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.58 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Mg trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6MgCl8 by Materials Project

Na6MgCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent MgCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.84 Å) and four longer (2.85 Å) Na–Cl bond lengths. Mg2+ is bonded to six equivalent Cl1- atoms to form MgCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Mg–Cl bond lengths are 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Mg square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Mg2+ atom to form ClNa4Mg square pyramids that share corners with nine equivalent ClNa4Mg square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Mg square pyramids.

36 MATERIALS SCIENCE↗