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Title: Materials Data on Al2CuSi2O7F2 by Materials Project

Abstract

CuAl2Si2O7F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent AlO4F2 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one AlO4F2 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.88 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.83 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4F2 octahedra, corners with three equivalent CuO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and twomore » equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557084
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; Al2CuSi2O7F2; Al-Cu-F-O-Si
OSTI Identifier:
1269689
DOI:
10.17188/1269689

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al2CuSi2O7F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269689.
Persson, Kristin, & Project, Materials. Materials Data on Al2CuSi2O7F2 by Materials Project. United States. doi:10.17188/1269689.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Al2CuSi2O7F2 by Materials Project". United States. doi:10.17188/1269689. https://www.osti.gov/servlets/purl/1269689. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269689,
title = {Materials Data on Al2CuSi2O7F2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuAl2Si2O7F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent AlO4F2 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one AlO4F2 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.88 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.83 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4F2 octahedra, corners with three equivalent CuO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1269689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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