Materials Data on La6Co13Bi by Materials Project

Abstract

La6Co13Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to twelve Co and one Bi atom. There are a spread of La–Co bond distances ranging from 2.93–3.27 Å. The La–Bi bond length is 3.51 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Bi atoms. There are a spread of La–Co bond distances ranging from 2.87–3.34 Å. Both La–Bi bond lengths are 3.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three La and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.59 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to five La and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.62 Å. In the third Co site, Co is bonded to twelve Co atoms to form a mixture of corner and face-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form a mixture of distorted corner and face-sharing CoLa2Co10 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.56 Å) Co–Co bond lengths. Bi is bonded in a distorted q6 geometry to ten La atoms.