DOE OSTI2020
BaCaSn3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.53–3.95 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.57–3.84 Å. Ca is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.20–3.78 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Ba, two equivalent Ca, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.05 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, two equivalent Ca, and four Sn atoms. There are one shorter (3.11 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Ba, three equivalent Ca, and two Sn atoms. The Sn–Sn bond length is 3.13 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Ba, four equivalent Ca, and three Sn atoms.