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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6MnCl8 by Materials Project

Na6MnCl8 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 MnCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.83 Å) and four longer (2.84 Å) Na–Cl bond lengths. Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Mn–Cl bond lengths are 2.57 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 ClNa4Mn square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Mn2+ atom to form ClNa4Mn square pyramids that share corners with nine equivalent ClNa4Mn square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Mn square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mn3Cl8 by Materials Project

Na2Mn3Cl8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent MnCl6 octahedra, edges with three equivalent MnCl6 octahedra, and edges with three equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.85 Å) and three longer (2.88 Å) Na–Cl bond lengths. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four equivalent NaCl6 pentagonal pyramids, edges with four equivalent MnCl6 octahedra, and edges with two equivalent NaCl6 pentagonal pyramids. There are four shorter (2.55 Å) and two longer (2.57 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Mn2+ atoms to form a mixture of corner and edge-sharing ClNa2Mn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMnCl3 by Materials Project

NaMnCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share corners with nine equivalent MnCl6 octahedra, edges with three equivalent NaCl6 octahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are three shorter (2.78 Å) and three longer (2.94 Å) Na–Cl bond lengths. Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with nine equivalent NaCl6 octahedra, edges with three equivalent MnCl6 octahedra, and a faceface with one NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are three shorter (2.53 Å) and three longer (2.59 Å) Mn–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnCl4 by Materials Project

Na2MnCl4 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 a spread of Na–Cl bond distances ranging from 2.83–2.99 Å. Mn2+ is bonded to six Cl1- atoms to form edge-sharing MnCl6 octahedra. There are two shorter (2.50 Å) and four longer (2.60 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Mn trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗