Materials Data on Li9Bi5O13 by Materials Project
Li9Bi5O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BiO4 tetrahedra, and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO5 square pyramids, corners with two equivalent BiO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.47 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BiO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one BiO5 trigonal bipyramid, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one BiO5 square pyramid, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO4 tetrahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one BiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.44 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded to four O2- atoms to form distorted BiO4 tetrahedra that share a cornercorner with one BiO5 square pyramid, corners with five LiO4 tetrahedra, and a cornercorner with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.05–2.33 Å. In the third Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BiO4 tetrahedra, corners with three LiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.22 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.33 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.38 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Bi+3.40+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two Bi+3.40+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi+3.40+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi+3.40+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Bi+3.40+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi+3.40+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Bi+3.40+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Bi+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi+3.40+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Bi+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Bi+3.40+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two Bi+3.40+ atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi+3.40+ atom.
- 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:
- 1306197
- Report Number(s):
- mp-779282
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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