NiCr5Sn12 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(4), and two equivalent Sn(5) atoms. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Cr(1), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(4), and two equivalent Sn(5) atoms. In the third Cr site, Cr(3) is bonded in a distorted q6 geometry to two equivalent Ni(1), four equivalent Sn(1), and four equivalent Sn(3) atoms. Ni(1) is bonded in a distorted q6 geometry to two equivalent Cr(3), four equivalent Sn(1), and four equivalent Sn(3) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), one Cr(3), and one Ni(1) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. In the third Sn site, Sn(3) is bonded in a 7-coordinate geometry to two equivalent Cr(3), two equivalent Ni(1), one Sn(4), and two equivalent Sn(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 4-coordinate geometry to two equivalent Cr(1), two equivalent Cr(2), and one Sn(3) atom. In the fifth Sn site, Sn(5) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms.
NiCr5Sn12 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(4), and two equivalent Sn(5) atoms. Both Cr(1)-Cr(2) bond lengths are 2.76 Å. Both Cr(1)-Sn(1) bond lengths are 2.77 Å. Both Cr(1)-Sn(2) bond lengths are 2.80 Å. Both Cr(1)-Sn(4) bond lengths are 2.85 Å. Both Cr(1)-Sn(5) bond lengths are 2.88 Å. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Cr(1), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(4), and two equivalent Sn(5) atoms. Both Cr(2)-Sn(1) bond lengths are 2.81 Å. Both Cr(2)-Sn(2) bond lengths are 2.79 Å. Both Cr(2)-Sn(4) bond lengths are 2.87 Å. Both Cr(2)-Sn(5) bond lengths are 2.86 Å. In the third Cr site, Cr(3) is bonded in a distorted q6 geometry to two equivalent Ni(1), four equivalent Sn(1), and four equivalent Sn(3) atoms. Both Cr(3)-Ni(1) bond lengths are 2.77 Å. All Cr(3)-Sn(1) bond lengths are 2.75 Å. All Cr(3)-Sn(3) bond lengths are 2.86 Å. Ni(1) is bonded in a distorted q6 geometry to two equivalent Cr(3), four equivalent Sn(1), and four equivalent Sn(3) atoms. All Ni(1)-Sn(1) bond lengths are 2.75 Å. All Ni(1)-Sn(3) bond lengths are 2.86 Å. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), one Cr(3), and one Ni(1) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. In the third Sn site, Sn(3) is bonded in a 7-coordinate geometry to two equivalent Cr(3), two equivalent Ni(1), one Sn(4), and two equivalent Sn(3) atoms. The Sn(3)-Sn(4) bond length is 3.04 Å. Both Sn(3)-Sn(3) bond lengths are 3.14 Å. In the fourth Sn site, Sn(4) is bonded in a 4-coordinate geometry to two equivalent Cr(1), two equivalent Cr(2), and one Sn(3) atom. In the fifth Sn site, Sn(5) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms.