Materials Data on Cs3Rh9(CO)19 by Materials Project

doi:10.17188/1736431

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

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

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

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                    The Materials Project. Materials Data on Cs3Rh9(CO)19 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1736431.

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                    The Materials Project. Materials Data on Cs3Rh9(CO)19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1736431

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1736431

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