Materials Data on Ca11(Cd9Au2)2 by Materials Project

Abstract

Ca11(Au2Cd9)2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to three Au and four Cd atoms. There are one shorter (3.11 Å) and two longer (3.25 Å) Ca–Au bond lengths. There are two shorter (3.25 Å) and two longer (3.75 Å) Ca–Cd bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to three Au and four Cd atoms. There are two shorter (3.13 Å) and one longer (3.25 Å) Ca–Au bond lengths. There are two shorter (3.32 Å) and two longer (3.76 Å) Ca–Cd bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.45–3.61 Å. In the fourth Ca site, Ca is bonded in a distorted single-bond geometry to one Au and four Cd atoms. The Ca–Au bond length is 3.02 Å. There are two shorter (3.50 Å) and two longer (3.59 Å) Ca–Cd bond lengths. In the fifth Ca site, Ca is bonded in a distorted single-bond geometry to one Au and four Cd atoms. The Ca–Au bond length is 3.03 Å. There are two shorter (3.50 Å) and two longer (3.60 Å) Ca–Cd bond lengths. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to two Au and three Cd atoms. There are one shorter (3.15 Å) and one longer (3.21 Å) Ca–Au bond lengths. There are two shorter (3.26 Å) and one longer (3.63 Å) Ca–Cd bond lengths. In the seventh Ca site, Ca is bonded in a 2-coordinate geometry to three Au and eight Cd atoms. There are two shorter (3.16 Å) and one longer (3.31 Å) Ca–Au bond lengths. There are a spread of Ca–Cd bond distances ranging from 3.34–3.68 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to five Ca and four equivalent Cd atoms. All Au–Cd bond lengths are 2.92 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to five Ca and four equivalent Cd atoms. All Au–Cd bond lengths are 2.92 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Au–Cd bond lengths. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded to seven Ca and five Cd atoms to form a mixture of face, edge, and corner-sharing CdCa7Cd5 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.09 Å. In the second Cd site, Cd is bonded to seven Ca and five Cd atoms to form a mixture of face, edge, and corner-sharing CdCa7Cd5 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.12 Å. In the third Cd site, Cd is bonded in a 12-coordinate geometry to two Ca, two Au, and one Cd atom. In the fourth Cd site, Cd is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. All Cd–Cd bond lengths are 2.99 Å. In the fifth Cd site, Cd is bonded in a distorted single-bond geometry to two Ca, one Au, and two Cd atoms. In the sixth Cd site, Cd is bonded in a 1-coordinate geometry to one Ca, one Au, and three Cd atoms.