Materials Data on SmCoSb3 by Materials Project
SmCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Sb1- atoms. There are a spread of Sm–Sb bond distances ranging from 3.19–3.34 Å. In the second Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Sb1- atoms. There are a spread of Sm–Sb bond distances ranging from 3.20–3.43 Å. Co1+ is bonded to six Sb1- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Sm2+ and two equivalent Co1+ atoms. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to four Sm2+ and four equivalent Sb1- atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.09 Å. In the third Sb1- site, Sb1- is bonded in a 7-coordinate geometry to four Sm2+, two equivalent Co1+, and one Sb1- atom. The Sb–Sb bond length is 3.12 Å. In the fourth Sb1- site, Sb1- is bonded in a 5-coordinate geometry to one Sm2+, four equivalent Co1+, and one Sb1- atom. In the fifth Sb1- site, Sb1- is bonded in a 5-coordinate geometry to one Sm2+ and four equivalent Co1+ atoms.