DOI: 10.17188/1686020
title: Materials Data on Bi3Pd8 by Materials Project

description: Pd8Bi3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.12 Å. There are a spread of Pd–Bi bond distances ranging from 2.82–3.21 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.08 Å. There are a spread of Pd–Bi bond distances ranging from 2.82–3.21 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.17 Å. There are a spread of Pd–Bi bond distances ranging from 2.76–2.91 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to five Pd and four Bi atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.75–2.91 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.10 Å. There are a spread of Pd–Bi bond distances ranging from 2.76–2.91 Å. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to five Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.14 Å. There are a spread of Pd–Bi bond distances ranging from 2.75–2.90 Å. In the seventh Pd site, Pd is bonded in a 12-coordinate geometry to seven Pd and five Bi atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.88–3.31 Å. In the eighth Pd site, Pd is bonded in a 3-coordinate geometry to eight Pd and five Bi atoms. There are two shorter (2.89 Å) and one longer (3.41 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.86–3.40 Å. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. The Pd–Pd bond length is 2.91 Å. There are one shorter (2.81 Å) and three longer (2.91 Å) Pd–Bi bond lengths. In the tenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. There are one shorter (2.75 Å) and three longer (2.91 Å) Pd–Bi bond lengths. In the eleventh Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Bi atoms. There are three shorter (2.87 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Bi atoms. There are three shorter (2.84 Å) and one longer (2.86 Å) Pd–Bi bond lengths. In the thirteenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. The Pd–Pd bond length is 2.93 Å. There are one shorter (2.83 Å) and three longer (2.90 Å) Pd–Bi bond lengths. In the fourteenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. There are one shorter (2.75 Å) and three longer (2.93 Å) Pd–Bi bond lengths. In the fifteenth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Bi atoms. There are three shorter (2.85 Å) and one longer (2.86 Å) Pd–Bi bond lengths. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Bi atoms. There are one shorter (2.82 Å) and three longer (2.85 Å) Pd–Bi bond lengths. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form distorted face-sharing BiPd12 cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form distorted face-sharing BiPd12 cuboctahedra. In the third Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Bi site, Bi is bonded in a distorted q6 geometry to ten Pd atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to eleven Pd atoms. In the sixth Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the seventh Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the eighth Bi site, Bi is bonded in a distorted body-centered cubic geometry to eleven Pd atoms.