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Title: Materials Data on CaAl2Si3W3O10 by Materials Project

Abstract

WCaAl2Si3(WO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four tungsten molecules and one CaAl2Si3(WO5)2 framework. In the CaAl2Si3(WO5)2 framework, Ca2+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Ca–O bond lengths. There are two inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.58 Å) and one longer (2.67 Å) W–O bond lengths. In the second W+2.67+ site, W+2.67+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site,more » Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si+1.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214322
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; CaAl2Si3W3O10; Al-Ca-O-Si-W
OSTI Identifier:
1679911
DOI:
https://doi.org/10.17188/1679911

Citation Formats

The Materials Project. Materials Data on CaAl2Si3W3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679911.
The Materials Project. Materials Data on CaAl2Si3W3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1679911
The Materials Project. 2020. "Materials Data on CaAl2Si3W3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1679911. https://www.osti.gov/servlets/purl/1679911. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1679911,
title = {Materials Data on CaAl2Si3W3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {WCaAl2Si3(WO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four tungsten molecules and one CaAl2Si3(WO5)2 framework. In the CaAl2Si3(WO5)2 framework, Ca2+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Ca–O bond lengths. There are two inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.58 Å) and one longer (2.67 Å) W–O bond lengths. In the second W+2.67+ site, W+2.67+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si+1.33+ atom.},
doi = {10.17188/1679911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}