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Title: Materials Data on LiB3P(HO3)3 by Materials Project

Abstract

LiB3P(HO3)3 crystallizes in the orthorhombic Pbcn 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 distorted LiO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There is two shorter (1.93 Å) and two longer (2.03 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.05 Å) Li–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalentmore » PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-850414
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; LiB3P(HO3)3; B-H-Li-O-P
OSTI Identifier:
1308680
DOI:
https://doi.org/10.17188/1308680

Citation Formats

The Materials Project. Materials Data on LiB3P(HO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308680.
The Materials Project. Materials Data on LiB3P(HO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1308680
The Materials Project. 2020. "Materials Data on LiB3P(HO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1308680. https://www.osti.gov/servlets/purl/1308680. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308680,
title = {Materials Data on LiB3P(HO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiB3P(HO3)3 crystallizes in the orthorhombic Pbcn 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 distorted LiO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There is two shorter (1.93 Å) and two longer (2.03 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.05 Å) Li–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.},
doi = {10.17188/1308680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}