Materials Data on Cd27Pd8 by Materials Project

Abstract

Pd8Cd27 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Pd8Cd27 sheets oriented in the (0, 0, 1) direction. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to four Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.66–2.83 Å. In the second Pd site, Pd is bonded in a 11-coordinate geometry to nine Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.77–3.28 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.80–3.04 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to eleven Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.81–3.43 Å. In the fifth Pd site, Pd is bonded in a cuboctahedral geometry to twelve Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.84–3.18 Å. In the sixth Pd site, Pd is bonded in a distorted q6 geometry to nine Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.83–3.01 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Pd and four Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.88–3.27 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and two Cd atoms. There are one shorter (2.97 Å) and one longer (3.33 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a 12-coordinate geometry to three Pd and one Cd atom. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and four Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–2.99 Å. In the fifth Cd site, Cd is bonded in a 2-coordinate geometry to three Pd and two Cd atoms. The Cd–Cd bond length is 3.27 Å. In the sixth Cd site, Cd is bonded in a 1-coordinate geometry to two Pd and seven Cd atoms. There are two shorter (3.09 Å) and one longer (3.45 Å) Cd–Cd bond lengths. In the seventh Cd site, Cd is bonded in a 5-coordinate geometry to two Pd and four Cd atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Cd–Cd bond lengths. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.16 Å. In the ninth Cd site, Cd is bonded in a 1-coordinate geometry to two Pd and five Cd atoms. The Cd–Cd bond length is 3.11 Å. In the tenth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and three Cd atoms. The Cd–Cd bond length is 3.10 Å. In the eleventh Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and two Cd atoms. In the twelfth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and one Cd atom. The Cd–Cd bond length is 3.19 Å. In the thirteenth Cd site, Cd is bonded in a 1-coordinate geometry to one Pd and five Cd atoms. In the fourteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd atoms. In the fifteenth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and two Cd atoms. In the sixteenth Cd site, Cd is bonded in a distorted trigonal non-coplanar geometry to three Pd and one Cd atom. The Cd–Cd bond length is 2.94 Å. In the seventeenth Cd site, Cd is bonded in a 2-coordinate geometry to three Pd and three Cd atoms.