Materials Data on LiBi3(PO5)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1201118· OSTI ID:1201118

LiBi3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–3.04 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.96 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.20–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two equivalent BiO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO5 square pyramid and corners with two equivalent LiO5 square pyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form distorted edge-sharing OLiBi3 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form distorted edge-sharing OLiBi3 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1201118
• Report Number(s): mp-26173
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Li-O-P
LiBi3(PO5)2
crystal structure