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DOE OSTI2020

Materials Data on MnFeAs by Materials Project

MnFeAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Fe and five As atoms. There are two shorter (2.74 Å) and four longer (2.81 Å) Mn–Fe bond lengths. There are one shorter (2.54 Å) and four longer (2.57 Å) Mn–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Mn and four As atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Fe–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Mn and six equivalent Fe atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Materials Data on MnFeAs by Materials Project

MnFeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Mn is bonded in a 9-coordinate geometry to four equivalent Fe and five equivalent As atoms. All Mn–Fe bond lengths are 2.66 Å. There are one shorter (2.53 Å) and four longer (2.66 Å) Mn–As bond lengths. Fe is bonded in a 12-coordinate geometry to four equivalent Mn, four equivalent Fe, and four equivalent As atoms. All Fe–Fe bond lengths are 2.63 Å. All Fe–As bond lengths are 2.38 Å. As is bonded in a 9-coordinate geometry to five equivalent Mn and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗