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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaFeCl4 by Materials Project

NaFeCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.48 Å. Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Fe–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Na1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FeCl4 by Materials Project

Na2FeCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.81–3.37 Å. Fe2+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are two shorter (2.44 Å) and four longer (2.56 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Na1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing ClNa3Fe2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Fe trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6FeCl8 by Materials Project

Na6FeCl8 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 FeCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) Na–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 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 ClNa4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Fe2+ atom to form ClNa4Fe square pyramids that share corners with nine equivalent ClNa4Fe square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Fe square pyramids.

36 MATERIALS SCIENCE↗