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Title: Materials Data on CaMgPO4F by Materials Project

Abstract

CaMgPO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. The Ca–F bond length is 2.23 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with two equivalent MgO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and twomore » equivalent Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-1213968
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; CaMgPO4F; Ca-F-Mg-O-P
OSTI Identifier:
1663710
DOI:
https://doi.org/10.17188/1663710

Citation Formats

The Materials Project. Materials Data on CaMgPO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663710.
The Materials Project. Materials Data on CaMgPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1663710
The Materials Project. 2020. "Materials Data on CaMgPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1663710. https://www.osti.gov/servlets/purl/1663710. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1663710,
title = {Materials Data on CaMgPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {CaMgPO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. The Ca–F bond length is 2.23 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with two equivalent MgO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1663710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}