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Title: Materials Data on Li3Bi5(PO4)6 by Materials Project

Abstract

Li3Bi5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.69 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.45 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.62 Å. In the fourth Bi3+ site, Bi3+ is bondedmore » to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.18–2.65 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. There are six 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 BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-four 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 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-26835
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Bi5(PO4)6; Bi-Li-O-P
OSTI Identifier:
1201246
DOI:
10.17188/1201246

Citation Formats

The Materials Project. Materials Data on Li3Bi5(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201246.
The Materials Project. Materials Data on Li3Bi5(PO4)6 by Materials Project. United States. doi:10.17188/1201246.
The Materials Project. 2020. "Materials Data on Li3Bi5(PO4)6 by Materials Project". United States. doi:10.17188/1201246. https://www.osti.gov/servlets/purl/1201246. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201246,
title = {Materials Data on Li3Bi5(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Bi5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.69 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.45 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.62 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.18–2.65 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. There are six 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 BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-four 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 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.},
doi = {10.17188/1201246},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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