Materials Data on Li8Bi2PdO10 by Materials Project
Li8PdBi2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three equivalent BiO6 octahedra, edges with eight LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.09–2.49 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with four LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three equivalent BiO6 octahedra, edges with six LiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 2.03–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with three LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.05 Å) Pd–O bond lengths. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with six LiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi4+ atom to form a mixture of distorted edge and corner-sharing OLi4BiPd octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Bi4+ atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. In the third O2- site, O2- is bonded to five Li1+ and one Bi4+ atom to form OLi5Bi octahedra that share corners with five OLi5Bi octahedra and edges with twelve OLi4BiPd octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the fourth O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi4+ atom to form OLi4BiPd octahedra that share corners with six OLi4BiPd octahedra and edges with nine OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the fifth O2- site, O2- is bonded to five Li1+ and one Bi4+ atom to form OLi5Bi octahedra that share corners with six OLi4BiPd octahedra and edges with twelve OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 1–16°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1271536
- Report Number(s):
- mp-560555
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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