Materials Data on Ca3AlCd17 by Materials Project

Abstract

Ca3Cd17Al crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first 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 3.32–3.72 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.30–3.75 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.32–3.74 Å. In the fourth 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 3.33–3.68 Å. In the fifth 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 3.29–3.79 Å. In the sixth 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 3.28–3.73 Å. In the seventh 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 3.36–3.69 Å. In the eighth Ca site, Ca is bonded in a 12-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.38–3.66 Å. There are forty-eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Ca, six Cd, and one Al atom. There are three shorter (2.96 Å) and three longer (3.02 Å) Cd–Cd bond lengths. The Cd–Al bond length is 2.96 Å. In the second 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 2.98–3.17 Å. In the third Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Ca and six Cd atoms. All Cd–Cd bond lengths are 2.95 Å. In the fourth 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 2.97–3.14 Å. In the fifth Cd site, Cd is bonded to two 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. There are a spread of Cd–Cd bond distances ranging from 2.86–3.36 Å. In the sixth Cd site, Cd is bonded in a 2-coordinate geometry to two Ca and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.32 Å. In the seventh 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 2.93–3.12 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca, six Cd, and one Al atom. There are a spread of Cd–Cd bond distances ranging from 2.96–3.12 Å. The Cd–Al bond length is 3.13 Å. In the ninth 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 2.98–3.13 Å. In the tenth 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 2.99–3.11 Å. In the eleventh 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 2.95–3.10 Å. In the twelfth Cd site, Cd is bonded to three Ca and nine Cd atoms to form distorted CdCa3Cd9 cuboctahedra that share an edgeedge with one CdCa3Cd9 cuboctahedra and faces with nine CdCa2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.89–3.34 Å. In the thirteenth 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 2.93–3.10 Å. In the fourteenth 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 3.06–3.12 Å. In the fifteenth Cd site, Cd is bonded in a distorted q6 geometry to three Ca, six Cd, and one Al atom. There are a spread of Cd–Cd bond distances ranging from 2.93–3.08 Å. The Cd–Al bond length is 3.06 Å. In the sixteenth 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 2.92–3.17 Å. In the seventeenth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca, six Cd, and one Al atom. There are a spread of Cd–Cd bond distances ranging from 2.96–3.12 Å. The Cd–Al bond length is 2.88 Å. In the eighteenth Cd site, Cd is bonded in a 11-coordinate geometry to two Ca and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.40 Å. In the nineteenth Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Ca, six Cd, and one Al atom. There are three shorter (2.91 Å) and three longer (3.22 Å) Cd–Cd bond lengths. The Cd–Al bond length is 2.76 Å. In the twentieth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Ca and six Cd atoms. In the twenty-first 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 3.08–3.16 Å. In the twenty-second Cd site, Cd is bonded in a 2-coordinate geometry to two Ca and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.27 Å. In the twenty-third Cd site, Cd is bonded to two Ca and ten Cd atoms to form CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.09 Å. In the twenty-fourth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca, six Cd, and one Al atom. There are one shorter (2.94 Å) and one longer (3.02 Å) Cd–Cd bond lengths. The Cd–Al bond length is 2.77 Å. In the twenty-fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca, six Cd, and one Al atom. The Cd–Cd bond length is 2.98 Å. The Cd–Al bond length is 2.93 Å. In the twenty-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 3.00–3.16 Å. In the twenty-seventh Cd site, Cd is bonded in a 10-coordinate geometry to three Ca, six Cd, and one Al atom. There are one shorter (2.96 Å) and one longer (3.14 Å) Cd–Cd bond lengths. The Cd–Al bond length is 2.86 Å. In the twenty-eighth Cd site, Cd is bonded to three Ca and nine Cd atoms to form distorted CdCa3Cd9 cuboctahedra that share an edgeedge with one CdCa3Cd9 cuboctahedra and faces with nine CdCa2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.88–3.36 Å. In the twenty-ninth 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 3.03–3.19 Å. In the thirtieth 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 3.02–3.07 Å. In the thirty-first Cd site, Cd is bonded in a 10-coordinate geometry to three Ca, six Cd, and one Al atom. Both Cd–Cd bond lengths are 2.95 Å. The Cd–Al bond length is 3.17 Å. In the thirty-second Cd site, Cd is bonded in a 10-coordinate geometry to three Ca, six Cd, and one Al atom. The Cd–Al bond length is 3.30 Å. In the thirty-third Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are two shorter (3.08 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the thirty-fourth Cd site, Cd is bonded to three Ca and nine Cd atoms to form CdCa3Cd9 cuboctahedra that share an edgeedge with one CdCa3Cd9 cuboctahedra and faces with nine CdCa2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.06 Å. In the thirty-fifth Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of edge and face-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.27 Å. In the thirty-sixth Cd site, Cd is bonded to three Ca and nine Cd atoms to form CdCa3Cd9 cuboctahedra that share an edgeedge with one CdCa3Cd9 cuboctahedra and faces with nine CdCa2Cd10 cuboctahedra. The Cd–Cd bond length is 2.95 Å. In the thirty-seventh Cd site, Cd is bonded to two 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. There are one shorter (2.85 Å) and one longer (3.42 Å) Cd–Cd bond lengths. In the thirty-eighth Cd site, Cd is bonded to three Ca and nine Cd atoms to form CdCa3Cd9 cuboctahedra that share an edgeedge with one CdCa3Cd9 cuboctahedra and faces with nine CdCa2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.88–3.27 Å. In the thirty-ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca, six Cd, and one Al atom. There are one shorter (2.98 Å) and one longer (3.03 Å) Cd–Cd bond lengths. The Cd–Al bond length is 2.86 Å. In the fortieth Cd site, Cd is bonded in a 11-coordinate geometry to three Ca, six Cd, and two Al atoms. There are one shorter (2.94 Å) and one longer (3.04 Å) Cd–Cd bond lengths. There are one shorter (2.85 Å) and one longer (3.31 Å) Cd–Al bond lengths. In the forty-first Cd site, Cd is bonded in a 2-coordinate geometry to two Ca and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.15–3.32 Å. In the forty-second Cd site, Cd is bonded in a 9-coordinate geometry to three Ca and six Cd atoms. The Cd–Cd bond length is 2.98 Å. In the forty-third Cd site, Cd is bonded to three Ca and nine Cd atoms to form CdCa3Cd9 cuboctahedra that share an edgeedge with one CdCa3Cd9 cuboctahedra and faces with nine CdCa2Cd10 cuboctahedra. The Cd–Cd bond length is 3.09 Å. In the forty-fourth Cd site, Cd is bonded in a distorted q6 geometry to three Ca, six Cd, and one Al atom. The Cd–Al bond length is 3.14 Å. In the forty-fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. In the forty-sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. In the forty-seventh Cd site, Cd is bonded to three Ca and nine Cd atoms to form CdCa3Cd9 cuboctahedra that share an edgeedge with one CdCa3Cd9 cuboctahedra and faces with nine CdCa2Cd10 cuboctahedra. The Cd–Cd bond length is 2.89 Å. In the forty-eighth Cd site, Cd is bonded to two Ca and ten Cd atoms to form CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to four Cd and three Al atoms. There are two shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to six Cd and three Al atoms. There are one shorter (2.73 Å) and two longer (2.91 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 7-coordinate geometry to four Cd and three equivalent Al atoms. In the fourth Al site, Al is bonded in a 7-coordinate geometry to four Cd and three equivalent Al atoms.