Cr3Mn3B8 crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to one B(5), two equivalent B(3), and four equivalent B(7) atoms. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one B(6), two equivalent B(4), and four equivalent B(8) atoms. In the third Cr site, Cr(3) is bonded in a 7-coordinate geometry to one B(7), two equivalent B(1), and four equivalent B(5) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one B(8), two equivalent B(2), and four equivalent B(6) atoms. In the second Mn site, Mn(2) is bonded to two equivalent B(6), two equivalent B(7), four equivalent B(2), and four equivalent B(3) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. In the third Mn site, Mn(3) is bonded to two equivalent B(5), two equivalent B(8), four equivalent B(1), and four equivalent B(4) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Cr(3), four equivalent Mn(3), one B(4), and two equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), one B(3), and two equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Cr(1), four equivalent Mn(2), one B(2), and two equivalent B(7) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Cr(2), four equivalent Mn(3), one B(1), and two equivalent B(8) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Cr(3), two equivalent Mn(3), and two equivalent B(1) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Cr(2), two equivalent Mn(2), four equivalent Mn(1), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Cr(3), four equivalent Cr(1), two equivalent Mn(2), and two equivalent B(3) atoms. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to four equivalent Cr(2), one Mn(1), two equivalent Mn(3), and two equivalent B(4) atoms.
Cr3Mn3B8 crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to one B(5), two equivalent B(3), and four equivalent B(7) atoms. The Cr(1)-B(5) bond length is 2.25 Å. Both Cr(1)-B(3) bond lengths are 2.14 Å. All Cr(1)-B(7) bond lengths are 2.17 Å. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one B(6), two equivalent B(4), and four equivalent B(8) atoms. The Cr(2)-B(6) bond length is 2.23 Å. Both Cr(2)-B(4) bond lengths are 2.13 Å. All Cr(2)-B(8) bond lengths are 2.16 Å. In the third Cr site, Cr(3) is bonded in a 7-coordinate geometry to one B(7), two equivalent B(1), and four equivalent B(5) atoms. The Cr(3)-B(7) bond length is 2.25 Å. Both Cr(3)-B(1) bond lengths are 2.14 Å. All Cr(3)-B(5) bond lengths are 2.17 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one B(8), two equivalent B(2), and four equivalent B(6) atoms. The Mn(1)-B(8) bond length is 2.23 Å. Both Mn(1)-B(2) bond lengths are 2.13 Å. All Mn(1)-B(6) bond lengths are 2.16 Å. In the second Mn site, Mn(2) is bonded to two equivalent B(6), two equivalent B(7), four equivalent B(2), and four equivalent B(3) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. Both Mn(2)-B(6) bond lengths are 2.36 Å. Both Mn(2)-B(7) bond lengths are 2.32 Å. All Mn(2)-B(2) bond lengths are 2.27 Å. All Mn(2)-B(3) bond lengths are 2.25 Å. In the third Mn site, Mn(3) is bonded to two equivalent B(5), two equivalent B(8), four equivalent B(1), and four equivalent B(4) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. Both Mn(3)-B(5) bond lengths are 2.34 Å. Both Mn(3)-B(8) bond lengths are 2.35 Å. All Mn(3)-B(1) bond lengths are 2.26 Å. All Mn(3)-B(4) bond lengths are 2.26 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Cr(3), four equivalent Mn(3), one B(4), and two equivalent B(5) atoms. The B(1)-B(4) bond length is 1.72 Å. Both B(1)-B(5) bond lengths are 1.76 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), one B(3), and two equivalent B(6) atoms. The B(2)-B(3) bond length is 1.72 Å. Both B(2)-B(6) bond lengths are 1.76 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Cr(1), four equivalent Mn(2), one B(2), and two equivalent B(7) atoms. Both B(3)-B(7) bond lengths are 1.76 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Cr(2), four equivalent Mn(3), one B(1), and two equivalent B(8) atoms. Both B(4)-B(8) bond lengths are 1.77 Å. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Cr(3), two equivalent Mn(3), and two equivalent B(1) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Cr(2), two equivalent Mn(2), four equivalent Mn(1), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Cr(3), four equivalent Cr(1), two equivalent Mn(2), and two equivalent B(3) atoms. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to four equivalent Cr(2), one Mn(1), two equivalent Mn(3), and two equivalent B(4) atoms.