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Title: Materials Data on Ca9(WO3)20 by Materials Project

Abstract

Ca9(WO3)20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.44–3.12 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.68 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.92 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.89 Å. In the seventh Ca site, Ca is bonded in a 10-coordinatemore » geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.49–3.05 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.88 Å. In the ninth Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.03 Å. There are ten inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of W–O bond distances ranging from 1.95–2.04 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of W–O bond distances ranging from 1.91–2.12 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of W–O bond distances ranging from 1.93–2.02 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of W–O bond distances ranging from 1.98–2.04 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of W–O bond distances ranging from 1.92–2.12 Å. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of W–O bond distances ranging from 1.97–2.02 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two W atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca and two W atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the sixth O site, O is bonded to two Ca and two W atoms to form distorted corner-sharing OCa2W2 trigonal pyramids. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and two equivalent W atoms. In the ninth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the tenth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Ca and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two W atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two W atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Ca and two equivalent W atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventeenth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent W atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms. In the twenty-first O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the twenty-second O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Ca and two equivalent W atoms. In the twenty-fifth O site, O is bonded to two Ca and two W atoms to form a mixture of edge and corner-sharing OCa2W2 tetrahedra. In the twenty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two W atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two equivalent W atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the thirtieth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Ca and two equivalent W atoms. In the thirty-third O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent W atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca and two W atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms. In the fortieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1178586
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; Ca9(WO3)20; Ca-O-W
OSTI Identifier:
1675643
DOI:
https://doi.org/10.17188/1675643

Citation Formats

The Materials Project. Materials Data on Ca9(WO3)20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1675643.
The Materials Project. Materials Data on Ca9(WO3)20 by Materials Project. United States. doi:https://doi.org/10.17188/1675643
The Materials Project. 2020. "Materials Data on Ca9(WO3)20 by Materials Project". United States. doi:https://doi.org/10.17188/1675643. https://www.osti.gov/servlets/purl/1675643. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1675643,
title = {Materials Data on Ca9(WO3)20 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca9(WO3)20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.44–3.12 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.68 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.92 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.89 Å. In the seventh Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.49–3.05 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.88 Å. In the ninth Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.03 Å. There are ten inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of W–O bond distances ranging from 1.95–2.04 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of W–O bond distances ranging from 1.91–2.12 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of W–O bond distances ranging from 1.93–2.02 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of W–O bond distances ranging from 1.98–2.04 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of W–O bond distances ranging from 1.92–2.12 Å. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of W–O bond distances ranging from 1.97–2.02 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two W atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca and two W atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the sixth O site, O is bonded to two Ca and two W atoms to form distorted corner-sharing OCa2W2 trigonal pyramids. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and two equivalent W atoms. In the ninth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the tenth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Ca and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two W atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two W atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Ca and two equivalent W atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventeenth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent W atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms. In the twenty-first O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the twenty-second O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Ca and two equivalent W atoms. In the twenty-fifth O site, O is bonded to two Ca and two W atoms to form a mixture of edge and corner-sharing OCa2W2 tetrahedra. In the twenty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two W atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two equivalent W atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the thirtieth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Ca and two equivalent W atoms. In the thirty-third O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent W atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca and two W atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms. In the fortieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms.},
doi = {10.17188/1675643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}