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Title: Materials Data on NaErPO4F by Materials Project

Abstract

NaErPO4F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Na–O bond lengths. Both Na–F bond lengths are 2.46 Å. Er3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.44 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Er–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Er3+, and one P5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Er3+ atoms to form distortedmore » edge-sharing FNa2Er2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-10935
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; NaErPO4F; Er-F-Na-O-P
OSTI Identifier:
1187473
DOI:
https://doi.org/10.17188/1187473

Citation Formats

The Materials Project. Materials Data on NaErPO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187473.
The Materials Project. Materials Data on NaErPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1187473
The Materials Project. 2020. "Materials Data on NaErPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1187473. https://www.osti.gov/servlets/purl/1187473. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1187473,
title = {Materials Data on NaErPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {NaErPO4F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Na–O bond lengths. Both Na–F bond lengths are 2.46 Å. Er3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.44 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Er–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Er3+, and one P5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Er3+ atoms to form distorted edge-sharing FNa2Er2 tetrahedra.},
doi = {10.17188/1187473},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}