Materials Data on Na2MnFeF7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1679468· OSTI ID:1679468

Na2MnFeF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent FeF6 octahedra, edges with two equivalent FeF6 octahedra, and edges with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Na–F bond distances ranging from 2.29–2.90 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.57–2.86 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Mn–F bond distances ranging from 2.09–2.13 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MnF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent Mn2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent Mn2+ atoms.

• 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: 1679468
• Report Number(s): mp-1210304
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Mn-Na
Na2MnFeF7
crystal structure