Materials Data on SrCd6 by Materials Project

Abstract

SrCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to seventeen Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.43–3.84 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.39–3.81 Å. In the third Sr site, Sr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.38–3.83 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Sr and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.85–3.26 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three Sr and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.22 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to three Sr and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.12 Å. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Sr and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.47 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Sr and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.18 Å. In the sixth Cd site, Cd is bonded in a 11-coordinate geometry to three Sr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.04–3.25 Å. In the seventh Cd site, Cd is bonded to two equivalent Sr and ten Cd atoms to form CdSr2Cd10 cuboctahedra that share corners with four CdSr2Cd10 cuboctahedra, an edgeedge with one CdSr2Cd10 cuboctahedra, and faces with six CdSr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.39 Å. In the eighth Cd site, Cd is bonded to three Sr and nine Cd atoms to form a mixture of face and edge-sharing CdSr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.95–3.18 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Sr and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.83–3.11 Å. In the tenth Cd site, Cd is bonded to three Sr and nine Cd atoms to form a mixture of face and edge-sharing CdSr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.31 Å. In the eleventh Cd site, Cd is bonded to three Sr and nine Cd atoms to form a mixture of face and edge-sharing CdSr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.30 Å. In the twelfth Cd site, Cd is bonded to two equivalent Sr and ten Cd atoms to form distorted CdSr2Cd10 cuboctahedra that share corners with four CdSr2Cd10 cuboctahedra, an edgeedge with one CdSr2Cd10 cuboctahedra, and faces with six CdSr3Cd9 cuboctahedra. There are four shorter (3.22 Å) and two longer (3.33 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Sr and seven Cd atoms. The Cd–Cd bond length is 3.10 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sr and nine Cd atoms. The Cd–Cd bond length is 2.86 Å. In the fifteenth Cd site, Cd is bonded to two equivalent Sr and ten Cd atoms to form distorted CdSr2Cd10 cuboctahedra that share corners with four CdSr2Cd10 cuboctahedra, an edgeedge with one CdSr2Cd10 cuboctahedra, and faces with six CdSr3Cd9 cuboctahedra. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sr and nine Cd atoms. The Cd–Cd bond length is 3.02 Å. In the seventeenth Cd site, Cd is bonded in a 10-coordinate geometry to three Sr and seven Cd atoms.