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Title: Materials Data on LiHo(PO3)4 by Materials Project

Abstract

LiHoP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bondedmore » in a 2-coordinate geometry to one Li1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555366
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; LiHo(PO3)4; Ho-Li-O-P
OSTI Identifier:
1268770
DOI:
10.17188/1268770

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiHo(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268770.
Persson, Kristin, & Project, Materials. Materials Data on LiHo(PO3)4 by Materials Project. United States. doi:10.17188/1268770.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiHo(PO3)4 by Materials Project". United States. doi:10.17188/1268770. https://www.osti.gov/servlets/purl/1268770. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1268770,
title = {Materials Data on LiHo(PO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiHoP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one P5+ atom.},
doi = {10.17188/1268770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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