DOE OSTI2020
Ca2Zn3Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to six Zn and eight Sn atoms. There are four shorter (3.43 Å) and two longer (3.49 Å) Ca–Zn bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.29–3.51 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to six Zn and eight Sn atoms. There are two shorter (3.50 Å) and four longer (3.58 Å) Ca–Zn bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.29–3.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four Ca and four Sn atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are one shorter (2.66 Å) and four longer (2.75 Å) Zn–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to two Ca, one Zn, and three equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–2.96 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four Ca and five Zn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Ca and four equivalent Zn atoms.