Materials Data on Ca9Cd4Bi9 by Materials Project

Abstract

Ca9Cd4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four Cd and five Bi atoms. There are two shorter (3.39 Å) and two longer (3.58 Å) Ca–Cd bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.33–3.48 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Cd and five Bi atoms. Both Ca–Cd bond lengths are 3.35 Å. There are a spread of Ca–Bi bond distances ranging from 3.25–3.40 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Cd and six Bi atoms. Both Ca–Cd bond lengths are 3.60 Å. There are two shorter (3.32 Å) and four longer (3.36 Å) Ca–Bi bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Ca–Cd bond length is 3.37 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.52 Å. In the fifth Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted corner and edge-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ca–Bi bond distances ranging from 3.31–3.64 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.19 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Ca and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.05 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Cd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Cd atoms. In the fifth Bi site, Bi is bonded to six Ca and one Cd atom to form a mixture of distorted corner and edge-sharing BiCa6Cd pentagonal bipyramids.