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Title: Materials Data on Ca2W9O13 by Materials Project

Abstract

Ca2W9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.42 Å. There are five inequivalent W+2.44+ sites. In the first W+2.44+ site, W+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.15 Å) W–O bond lengths. In the second W+2.44+ site, W+2.44+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.25 Å. In the third W+2.44+ site, W+2.44+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.06 Å) and one longer (2.18 Å) W–O bond lengths. In the fourth W+2.44+ site, W+2.44+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 2.14–2.48 Å. In the fifth W+2.44+ site, W+2.44+ is bonded to five O2-more » atoms to form WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–O bond distances ranging from 2.08–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four W+2.44+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two W+2.44+ atoms to form distorted OCa2W2 tetrahedra that share corners with seven OCa2W2 tetrahedra and edges with two equivalent OCaW3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three W+2.44+ atoms to form a mixture of distorted corner and edge-sharing OCaW3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three W+2.44+ atoms to form OCaW3 tetrahedra that share corners with six OCa2W2 tetrahedra, corners with two equivalent OCaW3 trigonal pyramids, and edges with two equivalent OCaW3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent W+2.44+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W+2.44+ atoms. In the seventh O2- site, O2- is bonded to four W+2.44+ atoms to form distorted OW4 tetrahedra that share corners with five OCa2W2 tetrahedra and an edgeedge with one OW4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-2865
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; Ca2W9O13; Ca-O-W
OSTI Identifier:
1320307
DOI:
https://doi.org/10.17188/1320307

Citation Formats

The Materials Project. Materials Data on Ca2W9O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320307.
The Materials Project. Materials Data on Ca2W9O13 by Materials Project. United States. doi:https://doi.org/10.17188/1320307
The Materials Project. 2020. "Materials Data on Ca2W9O13 by Materials Project". United States. doi:https://doi.org/10.17188/1320307. https://www.osti.gov/servlets/purl/1320307. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1320307,
title = {Materials Data on Ca2W9O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2W9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.42 Å. There are five inequivalent W+2.44+ sites. In the first W+2.44+ site, W+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.15 Å) W–O bond lengths. In the second W+2.44+ site, W+2.44+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.25 Å. In the third W+2.44+ site, W+2.44+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.06 Å) and one longer (2.18 Å) W–O bond lengths. In the fourth W+2.44+ site, W+2.44+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 2.14–2.48 Å. In the fifth W+2.44+ site, W+2.44+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–O bond distances ranging from 2.08–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four W+2.44+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two W+2.44+ atoms to form distorted OCa2W2 tetrahedra that share corners with seven OCa2W2 tetrahedra and edges with two equivalent OCaW3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three W+2.44+ atoms to form a mixture of distorted corner and edge-sharing OCaW3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three W+2.44+ atoms to form OCaW3 tetrahedra that share corners with six OCa2W2 tetrahedra, corners with two equivalent OCaW3 trigonal pyramids, and edges with two equivalent OCaW3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent W+2.44+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W+2.44+ atoms. In the seventh O2- site, O2- is bonded to four W+2.44+ atoms to form distorted OW4 tetrahedra that share corners with five OCa2W2 tetrahedra and an edgeedge with one OW4 tetrahedra.},
doi = {10.17188/1320307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}