skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na5Ca4P4O16F by Materials Project

Abstract

Na5Ca4(PO4)4F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.91 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.62 Å) and four longer (2.92 Å) Na–O bond lengths. Both Na–F bond lengths are 2.74 Å. Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. The Ca–F bond length is 2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ca2+, and one P5+ atom. In the third O2- site, O2-more » is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ca2+, and one P5+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Ca2+ atoms to form distorted corner-sharing FNa2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556228
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; Na5Ca4P4O16F; Ca-F-Na-O-P
OSTI Identifier:
1269237
DOI:
10.17188/1269237

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5Ca4P4O16F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269237.
Persson, Kristin, & Project, Materials. Materials Data on Na5Ca4P4O16F by Materials Project. United States. doi:10.17188/1269237.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5Ca4P4O16F by Materials Project". United States. doi:10.17188/1269237. https://www.osti.gov/servlets/purl/1269237. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269237,
title = {Materials Data on Na5Ca4P4O16F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5Ca4(PO4)4F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.91 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.62 Å) and four longer (2.92 Å) Na–O bond lengths. Both Na–F bond lengths are 2.74 Å. Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. The Ca–F bond length is 2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ca2+, and one P5+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Ca2+ atoms to form distorted corner-sharing FNa2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1269237},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: