Materials Data on NaCeMo8H40C12(S3O17)2 by Materials Project

doi:10.17188/1709511

Title: Materials Data on NaCeMo8H40C12(S3O17)2 by Materials Project

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Abstract

Na(Mo4O13)2CeC12H40(S3O4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four CeC12H40(S3O4)2 clusters and four Na(Mo4O13)2 ribbons oriented in the (0, 1, 0) direction. In each CeC12H40(S3O4)2 cluster, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.57 Å. There are five inequivalent C sites. In the first 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 1.80 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 1.80 Å. In the third 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 1.80 Å. In the fourth C site, C is bonded in a trigonal non-coplanar geometry to three H and one S atom. There ismore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1204389

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Ce-H-Mo-Na-O-S; NaCeMo8H40C12(S3O17)2; crystal structure

OSTI Identifier:: 1709511

DOI:: https://doi.org/10.17188/1709511

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                    Materials Data on NaCeMo8H40C12(S3O17)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1709511.

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                    Materials Data on NaCeMo8H40C12(S3O17)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709511

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                    2019.  
"Materials Data on NaCeMo8H40C12(S3O17)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709511.  https://www.osti.gov/servlets/purl/1709511. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1709511,

  title        = {Materials Data on NaCeMo8H40C12(S3O17)2 by Materials Project},

  
  abstractNote = {Na(Mo4O13)2CeC12H40(S3O4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four CeC12H40(S3O4)2 clusters and four Na(Mo4O13)2 ribbons oriented in the (0, 1, 0) direction. In each CeC12H40(S3O4)2 cluster, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.57 Å. There are five inequivalent C sites. In the first 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 1.80 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 1.80 Å. In the third 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 1.80 Å. In the fourth 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 1.80 Å. In the fifth 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 1.80 Å. There are twenty 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. The H–C bond length is 1.09 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. The H–C bond length is 1.10 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. The H–C bond length is 1.10 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. 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 1.54 Å. In the second S site, S is bonded in a distorted single-bond geometry to two equivalent 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 single-bond geometry to two C and one O atom. The S–O bond length is 1.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ce and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Ce and two H atoms. In each Na(Mo4O13)2 ribbon, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.52–2.96 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.48 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded to five Mo atoms to form distorted edge-sharing OMo5 square pyramids. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Na and one Mo atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Mo atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Na and one Mo atom.},

  doi          = {10.17188/1709511},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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