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Title: Materials Data on Er(PO2)3 by Materials Project

Abstract

Er(PO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Er(PO2)3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.23 Å) and two longer (2.27 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.24 Å) and two longer (2.25 Å) Er–O bond lengths. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.52 Å. In the second P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. In the third P3+ site, P3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry tomore » one Er3+ and one P3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1189979
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; Er(PO2)3; Er-O-P
OSTI Identifier:
1708613
DOI:
https://doi.org/10.17188/1708613

Citation Formats

The Materials Project. Materials Data on Er(PO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708613.
The Materials Project. Materials Data on Er(PO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1708613
The Materials Project. 2020. "Materials Data on Er(PO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1708613. https://www.osti.gov/servlets/purl/1708613. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708613,
title = {Materials Data on Er(PO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Er(PO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Er(PO2)3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.23 Å) and two longer (2.27 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.24 Å) and two longer (2.25 Å) Er–O bond lengths. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.52 Å. In the second P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. In the third P3+ site, P3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Er3+ and one P3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P3+ atom.},
doi = {10.17188/1708613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}