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Title: Materials Data on CaH36W6C12S6O25 by Materials Project

Abstract

W6O19CaC12H36(SO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CaC12H36(SO)6 cluster and one W6O19 cluster. In the CaC12H36(SO)6 cluster, Ca is bonded in an octahedral geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.40 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the third C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the fourth C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the fifth C site, C is bonded inmore » a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the sixth C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.79 Å. There are seventeen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. There are three inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to two C and one O atom. The S–O bond length is 1.53 Å. In the second S site, S is bonded in a distorted single-bond geometry to two C and one O atom. The S–O bond length is 1.53 Å. In the third S site, S is bonded in a distorted trigonal non-coplanar geometry to two C and one O atom. The S–O bond length is 1.52 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the W6O19 cluster, there are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.74–2.37 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.75–2.37 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.74–2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six W atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the ninth O site, O is bonded in a single-bond geometry to one W atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two W atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200644
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; CaH36W6C12S6O25; C-Ca-H-O-S-W
OSTI Identifier:
1682806
DOI:
https://doi.org/10.17188/1682806

Citation Formats

The Materials Project. Materials Data on CaH36W6C12S6O25 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1682806.
The Materials Project. Materials Data on CaH36W6C12S6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1682806
The Materials Project. 2019. "Materials Data on CaH36W6C12S6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1682806. https://www.osti.gov/servlets/purl/1682806. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1682806,
title = {Materials Data on CaH36W6C12S6O25 by Materials Project},
author = {The Materials Project},
abstractNote = {W6O19CaC12H36(SO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CaC12H36(SO)6 cluster and one W6O19 cluster. In the CaC12H36(SO)6 cluster, Ca is bonded in an octahedral geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.40 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the third C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the fourth C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the fifth C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the sixth C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.79 Å. There are seventeen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. There are three inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to two C and one O atom. The S–O bond length is 1.53 Å. In the second S site, S is bonded in a distorted single-bond geometry to two C and one O atom. The S–O bond length is 1.53 Å. In the third S site, S is bonded in a distorted trigonal non-coplanar geometry to two C and one O atom. The S–O bond length is 1.52 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the W6O19 cluster, there are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.74–2.37 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.75–2.37 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.74–2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six W atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the ninth O site, O is bonded in a single-bond geometry to one W atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two W atoms.},
doi = {10.17188/1682806},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}