Materials Data on LiBi2(PO4)3 by Materials Project
LiBi2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiBi2(PO4)3 ribbon oriented in the (1, 1, 1) direction. Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.23–2.32 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.54 Å) Bi–O bond length. In the second Bi4+ site, Bi4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.67 Å) Bi–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.26 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.43 Å. In the third P5+ site, P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.74 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Bi4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ 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:
- 1208599
- Report Number(s):
- mp-504151
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on LiBi2(PO4)3 by Materials Project
Materials Data on LiBi2(PO4)3 by Materials Project