Materials Data on Ca4Cd3Au5 by Materials Project

Abstract

Ca4Au5Cd3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six Au and two equivalent Cd atoms. There are a spread of Ca–Au bond distances ranging from 3.12–3.42 Å. Both Ca–Cd bond lengths are 3.42 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to six Au and two equivalent Cd atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.60 Å. Both Ca–Cd bond lengths are 3.42 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to seven Au and one Cd atom. There are a spread of Ca–Au bond distances ranging from 3.10–3.38 Å. The Ca–Cd bond length is 3.36 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Au and one Cd atom. There are a spread of Ca–Au bond distances ranging from 3.11–3.30 Å. The Ca–Cd bond length is 3.72 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to five Ca, one Au, and three Cd atoms. The Au–Au bond length is 2.87 Å. There are two shorter (2.85 Å) and one longer (2.97 Å) Au–Cd bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to five Ca, one Au, and three Cd atoms. The Au–Au bond length is 3.00 Å. There are one shorter (2.86 Å) and two longer (2.87 Å) Au–Cd bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. There are three shorter (2.87 Å) and one longer (2.96 Å) Au–Cd bond lengths. In the fourth Au site, Au is bonded in a 7-coordinate geometry to five Ca, two equivalent Au, and two Cd atoms. Both Au–Au bond lengths are 2.89 Å. There are one shorter (2.84 Å) and one longer (2.95 Å) Au–Cd bond lengths. In the fifth Au site, Au is bonded to six Ca, four Au, and two equivalent Cd atoms to form distorted face-sharing AuCa6Cd2Au4 cuboctahedra. Both Au–Cd bond lengths are 3.22 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four Au atoms. In the second Cd site, Cd is bonded in a 12-coordinate geometry to six Ca and six Au atoms. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Au atoms.