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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1201314
- Report Number(s):
- mp-27126
- Country of Publication:
- United States
- Language:
- English
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