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Materials Data on Ca(MnN)2 by Materials Project

Ca(MnN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(MnN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.32 Å. Mn2+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.79 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Mn2+ atoms to form distorted corner-sharing NCa2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on Li2Ca(MnN)2 by Materials Project

Li2Ca(MnN)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are one shorter (2.07 Å) and two longer (2.10 Å) Li–N bond lengths. Ca is bonded in a square co-planar geometry to four equivalent N atoms. All Ca–N bond lengths are 2.60 Å. Mn is bonded in a linear geometry to two equivalent N atoms. Both Mn–N bond lengths are 1.87 Å. N is bonded to three equivalent Li, two equivalent Ca, and two equivalent Mn atoms to form a mixture of distorted edge and corner-sharing NLi3Ca2Mn2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗