Materials Data on Ca14Cd51 by Materials Project
Ca14Cd51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to twelve Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.33–3.93 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to twelve Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.34–3.83 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.35–3.65 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.04–3.74 Å. In the fifth 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 3.24–3.40 Å. There are thirteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted trigonal planar geometry to three equivalent Ca and eight Cd atoms. There are six shorter (3.10 Å) and two longer (3.19 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Ca and eight Cd atoms. There are six shorter (3.05 Å) and two longer (3.22 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a 10-coordinate geometry to four Ca and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.14 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to four Ca and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.17 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Ca and seven Cd atoms. All Cd–Cd bond lengths are 3.03 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 2.92–3.32 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Ca and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.34 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are one shorter (3.03 Å) and one longer (3.26 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 1-coordinate geometry to four Ca and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.21–3.39 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to four Ca and eight Cd atoms. There are one shorter (2.89 Å) and one longer (2.91 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Ca and seven Cd atoms. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to four Ca and eight Cd atoms. In the thirteenth Cd site, Cd is bonded in a 1-coordinate geometry to two Ca and six Cd atoms. Both Cd–Cd bond lengths are 2.86 Å.