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Title: Materials Data on Ca4Al6WO16 by Materials Project

Abstract

Ca4Al6WO16 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.04 Å. W6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.93 Å) W–O bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms tomore » form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1182682
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca4Al6WO16; Al-Ca-O-W
OSTI Identifier:
1689182
DOI:
https://doi.org/10.17188/1689182

Citation Formats

The Materials Project. Materials Data on Ca4Al6WO16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689182.
The Materials Project. Materials Data on Ca4Al6WO16 by Materials Project. United States. doi:https://doi.org/10.17188/1689182
The Materials Project. 2019. "Materials Data on Ca4Al6WO16 by Materials Project". United States. doi:https://doi.org/10.17188/1689182. https://www.osti.gov/servlets/purl/1689182. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1689182,
title = {Materials Data on Ca4Al6WO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Al6WO16 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.04 Å. W6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.93 Å) W–O bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms.},
doi = {10.17188/1689182},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}