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Title: Materials Data on CaAgF5 by Materials Project

Abstract

CaAgF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Ca–F bond distances ranging from 2.20–2.50 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ag–F bond distances ranging from 2.04–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded inmore » a linear geometry to one Ca2+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ag3+ atoms.« less

Publication Date:
Other Number(s):
mvc-14359
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; CaAgF5; Ag-Ca-F
OSTI Identifier:
1319121
DOI:
https://doi.org/10.17188/1319121

Citation Formats

The Materials Project. Materials Data on CaAgF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319121.
The Materials Project. Materials Data on CaAgF5 by Materials Project. United States. doi:https://doi.org/10.17188/1319121
The Materials Project. 2020. "Materials Data on CaAgF5 by Materials Project". United States. doi:https://doi.org/10.17188/1319121. https://www.osti.gov/servlets/purl/1319121. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1319121,
title = {Materials Data on CaAgF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAgF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Ca–F bond distances ranging from 2.20–2.50 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ag–F bond distances ranging from 2.04–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ag3+ atoms.},
doi = {10.17188/1319121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}