Materials Data on Ba7Cd31 by Materials Project

Abstract

Ba7Cd31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.98 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.63–3.98 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to sixteen Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.49–3.91 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to fifteen Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.49–3.71 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to four Ba and four Cd atoms. There are two shorter (2.99 Å) and two longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to four Ba and eight Cd atoms to form a mixture of edge, face, and corner-sharing CdBa4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.28 Å. In the third Cd site, Cd is bonded to four Ba and eight Cd atoms to form a mixture of edge, face, and corner-sharing CdBa4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.28 Å. In the fourth Cd site, Cd is bonded in a 9-coordinate geometry to three Ba and six Cd atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Ba and four Cd atoms. There are three shorter (2.96 Å) and one longer (3.18 Å) Cd–Cd bond lengths. In the sixth Cd site, Cd is bonded in a body-centered cubic geometry to four Ba and four Cd atoms. There are three shorter (2.96 Å) and one longer (3.09 Å) Cd–Cd bond lengths. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Ba and eight Cd atoms. Both Cd–Cd bond lengths are 3.45 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to four Ba and seven Cd atoms.