NiCr3Sn8 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(3), four equivalent Sn(1), and four equivalent Sn(3) atoms. In the second Cr site, Cr(2) is bonded in a distorted q6 geometry to two equivalent Ni(1), four equivalent Sn(2), and four equivalent Sn(3) atoms. In the third Cr site, Cr(3) is bonded in a 10-coordinate geometry to two equivalent Cr(1), four equivalent Sn(1), and four equivalent Sn(3) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2), four equivalent Sn(2), and four equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to two equivalent Cr(1), two equivalent Cr(3), and one Sn(2) atom. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to two equivalent Cr(2), two equivalent Ni(1), one Sn(1), and two equivalent Sn(2) atoms. In the third Sn site, Sn(3) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), one Cr(3), and one Ni(1) atom.
NiCr3Sn8 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(3), four equivalent Sn(1), and four equivalent Sn(3) atoms. Both Cr(1)-Cr(3) bond lengths are 2.74 Å. All Cr(1)-Sn(1) bond lengths are 2.88 Å. All Cr(1)-Sn(3) bond lengths are 2.86 Å. In the second Cr site, Cr(2) is bonded in a distorted q6 geometry to two equivalent Ni(1), four equivalent Sn(2), and four equivalent Sn(3) atoms. Both Cr(2)-Ni(1) bond lengths are 2.74 Å. All Cr(2)-Sn(2) bond lengths are 2.87 Å. All Cr(2)-Sn(3) bond lengths are 2.83 Å. In the third Cr site, Cr(3) is bonded in a 10-coordinate geometry to two equivalent Cr(1), four equivalent Sn(1), and four equivalent Sn(3) atoms. All Cr(3)-Sn(1) bond lengths are 2.88 Å. All Cr(3)-Sn(3) bond lengths are 2.86 Å. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2), four equivalent Sn(2), and four equivalent Sn(3) atoms. All Ni(1)-Sn(2) bond lengths are 2.87 Å. All Ni(1)-Sn(3) bond lengths are 2.83 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to two equivalent Cr(1), two equivalent Cr(3), and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 3.07 Å. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to two equivalent Cr(2), two equivalent Ni(1), one Sn(1), and two equivalent Sn(2) atoms. Both Sn(2)-Sn(2) bond lengths are 3.16 Å. In the third Sn site, Sn(3) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), one Cr(3), and one Ni(1) atom.