Materials Data on Cd53Pd16 by Materials Project

Abstract

Pd16Cd53 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.85–3.06 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.83–3.31 Å. In the third Pd site, Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share a faceface with one PdCd12 cuboctahedra and a faceface with one CdCd6Pd6 cuboctahedra. There are a spread of Pd–Cd bond distances ranging from 2.85–3.06 Å. In the fourth Pd site, Pd is bonded to twelve Cd atoms to form a mixture of distorted face and corner-sharing PdCd12 cuboctahedra. There are a spread of Pd–Cd bond distances ranging from 2.90–3.18 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.87–3.17 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.81–3.12 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and five Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.32 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and five Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.18 Å. In the third Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.94–3.50 Å. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to four Pd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.10 Å. In the fifth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.94–3.24 Å. In the sixth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and three Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.19 Å. In the seventh Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and four Cd atoms. There are one shorter (2.91 Å) and two longer (3.06 Å) Cd–Cd bond lengths. In the eighth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.19 Å. In the ninth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and two Cd atoms. The Cd–Cd bond length is 2.89 Å. In the tenth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and five Cd atoms. The Cd–Cd bond length is 3.01 Å. In the eleventh Cd site, Cd is bonded to six Pd and six Cd atoms to form CdCd6Pd6 cuboctahedra that share faces with two equivalent PdCd12 cuboctahedra. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to four Pd and eight Cd atoms. There are two shorter (2.92 Å) and one longer (3.03 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and one Cd atom. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to three Pd and three Cd atoms. In the fifteenth Cd site, Cd is bonded in a 2-coordinate geometry to three Pd and eight Cd atoms. In the sixteenth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd atoms. In the seventeenth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and two Cd atoms.