Materials Data on Ca6Cu2Sn7 by Materials Project

Abstract

Ca6Cu2Sn7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to two equivalent Cu and eight Sn atoms. Both Ca–Cu bond lengths are 3.22 Å. There are a spread of Ca–Sn bond distances ranging from 3.32–3.51 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Cu and six Sn atoms. Both Ca–Cu bond lengths are 3.18 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.37 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.41 Å. Cu is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.80 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five Ca and three equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca, one Cu, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.94 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four equivalent Ca and two equivalent Cu atoms.