Materials Data on Ca7Au3 by Materials Project
Ca7Au3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are a spread of Ca–Au bond distances ranging from 3.05–3.09 Å. In the second Ca site, Ca is bonded in a distorted water-like geometry to two Au atoms. There are one shorter (3.07 Å) and one longer (3.08 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are a spread of Ca–Au bond distances ranging from 3.03–3.07 Å. In the fourth Ca site, Ca is bonded in a 2-coordinate geometry to four Au atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.65 Å. In the fifth Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are two shorter (3.08 Å) and one longer (3.09 Å) Ca–Au bond lengths. In the sixth Ca site, Ca is bonded in a distorted trigonal planar geometry to three Au atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) Ca–Au bond lengths. In the seventh Ca site, Ca is bonded in a 2-coordinate geometry to four Au atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.62 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to seven Ca atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to eight Ca atoms. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Ca atoms.