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Title: Materials Data on CaCuF5 by Materials Project

Abstract

CaCuF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four CuF6 octahedra, edges with two CuF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Ca–F bond distances ranging from 2.20–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four CuF6 octahedra, edges with two CuF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–41°. There are a spread of Ca–F bond distances ranging from 2.20–2.49 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Cu–F bond distances ranging from 1.82–2.01 Å. In the second Cu3+ site,more » Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Cu–F bond distances ranging from 1.87–1.96 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Cu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Cu3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom.« less

Publication Date:
Other Number(s):
mvc-15792
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; CaCuF5; Ca-Cu-F
OSTI Identifier:
1319537
DOI:
10.17188/1319537

Citation Formats

The Materials Project. Materials Data on CaCuF5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1319537.
The Materials Project. Materials Data on CaCuF5 by Materials Project. United States. doi:10.17188/1319537.
The Materials Project. 2014. "Materials Data on CaCuF5 by Materials Project". United States. doi:10.17188/1319537. https://www.osti.gov/servlets/purl/1319537. Pub date:Thu Feb 06 00:00:00 EST 2014
@article{osti_1319537,
title = {Materials Data on CaCuF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCuF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four CuF6 octahedra, edges with two CuF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Ca–F bond distances ranging from 2.20–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four CuF6 octahedra, edges with two CuF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–41°. There are a spread of Ca–F bond distances ranging from 2.20–2.49 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Cu–F bond distances ranging from 1.82–2.01 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Cu–F bond distances ranging from 1.87–1.96 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Cu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Cu3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom.},
doi = {10.17188/1319537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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