Materials Data on YbCd6 by Materials Project

Abstract

Cd6Yb crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to seventeen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.34–3.78 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.29–3.71 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.25–3.74 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted q6 geometry to three Yb and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.08 Å. In the second Cd site, Cd is bonded to three Yb and nine Cd atoms to form a mixture of edge and face-sharing CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.89–3.27 Å. In the third Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Yb and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.31 Å. In the fourth Cd site, Cd is bonded in a 11-coordinate geometry to three Yb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.15 Å. In the fifth Cd site, Cd is bonded to three Yb and nine Cd atoms to form a mixture of edge and face-sharing CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.12 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.17 Å. In the seventh Cd site, Cd is bonded to three Yb and nine Cd atoms to form a mixture of edge and face-sharing CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.26 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.11 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.18 Å. In the tenth Cd site, Cd is bonded in a 8-coordinate geometry to one Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.80–2.89 Å. In the eleventh Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. The Cd–Cd bond length is 3.11 Å. In the twelfth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Yb and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.82–3.26 Å. In the thirteenth Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six CdYb3Cd9 cuboctahedra. In the fourteenth Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six CdYb3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.42 Å. In the fifteenth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Yb and nine Cd atoms. The Cd–Cd bond length is 3.10 Å. In the sixteenth Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six CdYb3Cd9 cuboctahedra. In the seventeenth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. The Cd–Cd bond length is 3.06 Å.