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Title: Materials Data on LiV2(PO4)3 by Materials Project

Abstract

LiV2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two LiPO5 clusters and one V2P2O7 ribbon oriented in the (0, 1, 0) direction. In each LiPO5 cluster, Li1+ is bonded in a 2-coordinate geometry to one P5+ and two O2- atoms. The Li–P bond length is 2.00 Å. There is one shorter (1.67 Å) and one longer (1.78 Å) Li–O bond length. P5+ is bonded in a 2-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the V2P2O7 ribbon, there are two inequivalent V4+ sites. In the first V4+ site, V4+more » is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.49–2.12 Å. In the second V4+ site, V4+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.18–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.32–2.44 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one O2- atom. The O–O bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-849376
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; LiV2(PO4)3; Li-O-P-V
OSTI Identifier:
1308217
DOI:
https://doi.org/10.17188/1308217

Citation Formats

The Materials Project. Materials Data on LiV2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308217.
The Materials Project. Materials Data on LiV2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1308217
The Materials Project. 2020. "Materials Data on LiV2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1308217. https://www.osti.gov/servlets/purl/1308217. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1308217,
title = {Materials Data on LiV2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiV2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two LiPO5 clusters and one V2P2O7 ribbon oriented in the (0, 1, 0) direction. In each LiPO5 cluster, Li1+ is bonded in a 2-coordinate geometry to one P5+ and two O2- atoms. The Li–P bond length is 2.00 Å. There is one shorter (1.67 Å) and one longer (1.78 Å) Li–O bond length. P5+ is bonded in a 2-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the V2P2O7 ribbon, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.49–2.12 Å. In the second V4+ site, V4+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.18–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.32–2.44 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one O2- atom. The O–O bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and one P5+ atom.},
doi = {10.17188/1308217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}