Materials Data on Ba(CoSn4)2 by Materials Project

Abstract

Ba(CoSn4)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to thirteen Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.54–4.01 Å. Co is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.56–2.70 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Co atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Ba, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to two equivalent Ba, one Co, and two Sn atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to one Ba, two equivalent Co, and five Sn atoms. The Sn–Sn bond length is 2.99 Å. In the sixth Sn site, Sn is bonded in a distorted octahedral geometry to six Sn atoms. Both Sn–Sn bond lengths are 3.13 Å. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ba, two equivalent Co, and one Sn atom.