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Title: Materials Data on Cs3Rh9(CO)19 by Materials Project

Abstract

Cs3(CO)16(Rh)9(CO)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve formaldehyde molecules; thirty-six rhodium molecules; and four Cs3(CO)16 ribbons oriented in the (1, 0, 0) direction. In each Cs3(CO)16 ribbon, there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.75 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.44 Å. There are sixteen inequivalent C+0.21+ sites. In the first C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the third C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17more » Å. In the fourth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the seventh C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the eighth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the ninth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the tenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.18 Å. In the eleventh C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.20 Å. In the twelfth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the thirteenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.20 Å. In the fourteenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. In the fifteenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.20 Å. In the sixteenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one C+0.21+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C+0.21+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C+0.21+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one C+0.21+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one C+0.21+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C+0.21+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one C+0.21+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one C+0.21+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one C+0.21+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197124
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; Cs3Rh9(CO)19; C-Cs-O-Rh
OSTI Identifier:
1736431
DOI:
https://doi.org/10.17188/1736431

Citation Formats

The Materials Project. Materials Data on Cs3Rh9(CO)19 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1736431.
The Materials Project. Materials Data on Cs3Rh9(CO)19 by Materials Project. United States. doi:https://doi.org/10.17188/1736431
The Materials Project. 2019. "Materials Data on Cs3Rh9(CO)19 by Materials Project". United States. doi:https://doi.org/10.17188/1736431. https://www.osti.gov/servlets/purl/1736431. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1736431,
title = {Materials Data on Cs3Rh9(CO)19 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3(CO)16(Rh)9(CO)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve formaldehyde molecules; thirty-six rhodium molecules; and four Cs3(CO)16 ribbons oriented in the (1, 0, 0) direction. In each Cs3(CO)16 ribbon, there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.75 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.44 Å. There are sixteen inequivalent C+0.21+ sites. In the first C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the third C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the seventh C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the eighth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the ninth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the tenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.18 Å. In the eleventh C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.20 Å. In the twelfth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the thirteenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.20 Å. In the fourteenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. In the fifteenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.20 Å. In the sixteenth C+0.21+ site, C+0.21+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one C+0.21+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C+0.21+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C+0.21+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one C+0.21+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one C+0.21+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C+0.21+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one C+0.21+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one C+0.21+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one C+0.21+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+0.21+ atom.},
doi = {10.17188/1736431},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}