Mo2CrN3 crystallizes in the orthorhombic Immm space group. Mo(1) is bonded in a 7-coordinate geometry to two equivalent N(1) and five equivalent N(2) atoms. Cr(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Mo(1) and two equivalent Cr(1) atoms to form NCr2Mo4 octahedra that share corners with two equivalent N(1)Cr2Mo4 octahedra, corners with twelve equivalent N(2)CrMo5 octahedra, edges with two equivalent N(1)Cr2Mo4 octahedra, and faces with four equivalent N(2)CrMo5 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second N site, N(2) is bonded to five equivalent Mo(1) and one Cr(1) atom to form distorted NCrMo5 octahedra that share corners with five equivalent N(2)CrMo5 octahedra, corners with six equivalent N(1)Cr2Mo4 octahedra, edges with eight equivalent N(2)CrMo5 octahedra, and faces with two equivalent N(1)Cr2Mo4 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.
Mo2CrN3 crystallizes in the orthorhombic Immm space group. Mo(1) is bonded in a 7-coordinate geometry to two equivalent N(1) and five equivalent N(2) atoms. Both Mo(1)-N(1) bond lengths are 2.18 Å. There is one shorter (2.04 Å) and four longer (2.34 Å) Mo(1)-N(2) bond lengths. Cr(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cr(1)-N(1) bond lengths are 1.85 Å. Both Cr(1)-N(2) bond lengths are 1.96 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Mo(1) and two equivalent Cr(1) atoms to form NCr2Mo4 octahedra that share corners with two equivalent N(1)Cr2Mo4 octahedra, corners with twelve equivalent N(2)CrMo5 octahedra, edges with two equivalent N(1)Cr2Mo4 octahedra, and faces with four equivalent N(2)CrMo5 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second N site, N(2) is bonded to five equivalent Mo(1) and one Cr(1) atom to form distorted NCrMo5 octahedra that share corners with five equivalent N(2)CrMo5 octahedra, corners with six equivalent N(1)Cr2Mo4 octahedra, edges with eight equivalent N(2)CrMo5 octahedra, and faces with two equivalent N(1)Cr2Mo4 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.