Materials Data on CaAsPd by Materials Project

Abstract

CaPdAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Pd and six As atoms. There are a spread of Ca–Pd bond distances ranging from 3.12–3.56 Å. There are a spread of Ca–As bond distances ranging from 3.10–3.36 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six Pd and four As atoms. There are a spread of Ca–Pd bond distances ranging from 3.06–3.44 Å. There are a spread of Ca–As bond distances ranging from 3.03–3.48 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.43–2.46 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.42–2.48 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are one shorter (2.45 Å) and two longer (2.48 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a 7-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.44–2.55 Å. There are four inequivalent As sites. In the first As site, As is bonded to four equivalent Ca and three Pd atoms to form distorted face-sharing AsCa4Pd3 pentagonal bipyramids. In the second As site, As is bonded in a 7-coordinate geometry to six Ca and three Pd atoms. In the third As site, As is bonded in a 7-coordinate geometry to four Ca and three Pd atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to six Ca and three Pd atoms.