Materials Data on Ca3(Bi2Pd)4 by Materials Project

Abstract

Ca3(PdBi2)4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted q6 geometry to two equivalent Pd and eight Bi atoms. Both Ca–Pd bond lengths are 3.12 Å. There are four shorter (3.36 Å) and four longer (3.45 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Pd and eight Bi atoms. There are a spread of Ca–Pd bond distances ranging from 3.15–3.19 Å. There are a spread of Ca–Bi bond distances ranging from 3.39–3.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ca, one Pd, and six Bi atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Bi bond distances ranging from 2.83–3.06 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ca and six Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.89–2.96 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four equivalent Ca and three Pd atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to four Ca and two equivalent Pd atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Pd atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to four Ca and three Pd atoms.