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Title: Materials Data on LiBi2(PO4)3 by Materials Project

Abstract

LiBi2(PO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two BiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 66–75°. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.28–2.44 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge withmore » one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.25 Å. In the third Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.19–2.29 Å. In the fourth Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.28–2.44 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 corners with four BiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Bi4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-26285
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiBi2(PO4)3; Bi-Li-O-P
OSTI Identifier:
1201143
DOI:
https://doi.org/10.17188/1201143

Citation Formats

The Materials Project. Materials Data on LiBi2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201143.
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The Materials Project. Materials Data on LiBi2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1201143
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The Materials Project. 2020. "Materials Data on LiBi2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1201143. https://www.osti.gov/servlets/purl/1201143. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1201143,
title = {Materials Data on LiBi2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBi2(PO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two BiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 66–75°. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.28–2.44 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.25 Å. In the third Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.19–2.29 Å. In the fourth Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.28–2.44 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 corners with four BiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Bi4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom.},
doi = {10.17188/1201143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1201143
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