DOE OSTI2020
SmNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.17–3.41 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.32 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.59–2.62 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.11 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Sm3+ and four Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Sm3+ and two Ni2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Sm3+, two equivalent Ni2+, and one Sb+1.67- atom. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.13 Å. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four Sb+1.67- atoms. Both Sb–Sb bond lengths are 3.13 Å.