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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn3AsN by Materials Project

(Mn3As)2N2 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule and one Mn3As framework. In the Mn3As framework, there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.30 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.30 Å. In the third Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.18 Å. As3- is bonded to six Mn2+ atoms to form corner-sharing AsMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3AsN by Materials Project

Mn3AsN is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Mn–As bond lengths are 2.71 Å. Both Mn–N bond lengths are 1.91 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Mn–As bond lengths are 2.70 Å. Both Mn–N bond lengths are 1.92 Å. As3- is bonded to twelve Mn2+ atoms to form AsMn12 cuboctahedra that share corners with twelve equivalent AsMn12 cuboctahedra, faces with six equivalent AsMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N3- is bonded to six Mn2+ atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent AsMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3AsN by Materials Project

(Mn3As)2N2 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule and one Mn3As framework. In the Mn3As framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.41 Å. As3- is bonded to six Mn2+ atoms to form corner-sharing AsMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗