Cr6BC3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one B(1), two equivalent C(1), and two equivalent C(2) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent B(1), one C(2), and two equivalent C(1) atoms. In the third Cr site, Cr(3) is bonded to two equivalent C(1) and two equivalent C(2) atoms to form CrC4 tetrahedra that share corners with two equivalent Cr(4)B2C2 tetrahedra and corners with two equivalent Cr(3)C4 tetrahedra. In the fourth Cr site, Cr(4) is bonded to two equivalent B(1) and two equivalent C(1) atoms to form distorted CrB2C2 tetrahedra that share corners with two equivalent Cr(4)B2C2 tetrahedra and corners with two equivalent Cr(3)C4 tetrahedra. B(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Cr(4), and four equivalent Cr(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Cr(3), one Cr(4), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(2), two equivalent Cr(3), and four equivalent Cr(1) atoms.
Cr6BC3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one B(1), two equivalent C(1), and two equivalent C(2) atoms. The Cr(1)-B(1) bond length is 2.37 Å. Both Cr(1)-C(1) bond lengths are 1.98 Å. Both Cr(1)-C(2) bond lengths are 2.16 Å. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent B(1), one C(2), and two equivalent C(1) atoms. Both Cr(2)-B(1) bond lengths are 2.20 Å. The Cr(2)-C(2) bond length is 2.41 Å. Both Cr(2)-C(1) bond lengths are 1.99 Å. In the third Cr site, Cr(3) is bonded to two equivalent C(1) and two equivalent C(2) atoms to form CrC4 tetrahedra that share corners with two equivalent Cr(4)B2C2 tetrahedra and corners with two equivalent Cr(3)C4 tetrahedra. Both Cr(3)-C(1) bond lengths are 1.95 Å. Both Cr(3)-C(2) bond lengths are 1.94 Å. In the fourth Cr site, Cr(4) is bonded to two equivalent B(1) and two equivalent C(1) atoms to form distorted CrB2C2 tetrahedra that share corners with two equivalent Cr(4)B2C2 tetrahedra and corners with two equivalent Cr(3)C4 tetrahedra. Both Cr(4)-B(1) bond lengths are 2.06 Å. Both Cr(4)-C(1) bond lengths are 1.94 Å. B(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Cr(4), and four equivalent Cr(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Cr(3), one Cr(4), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(2), two equivalent Cr(3), and four equivalent Cr(1) atoms.