Materials Data on CaCd6 by Materials Project
Cd6Ca crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seventeen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.38–3.80 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.31–3.75 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.28–3.76 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to three Ca and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.16 Å. In the second Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of face and edge-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.31 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.17 Å. In the fourth Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of face and edge-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.88–3.28 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.14 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.20 Å. In the seventh Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. The Cd–Cd bond length is 3.12 Å. In the eighth Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of face and edge-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.29 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.79–2.91 Å. In the tenth Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.25 Å. In the eleventh Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.41 Å. In the twelfth Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.30 Å. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cd atoms. All Cd–Cd bond lengths are 2.85 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. The Cd–Cd bond length is 3.03 Å. In the fifteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cd atoms. The Cd–Cd bond length is 3.05 Å. In the sixteenth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ca and nine Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the seventeenth Cd site, Cd is bonded in a distorted q6 geometry to three Ca and six Cd atoms. The Cd–Cd bond length is 2.98 Å.