Materials Data on HoH18C3S3(O2F)9 by Materials Project

doi:10.17188/1264951

Title: Materials Data on HoH18C3S3(O2F)9 by Materials Project

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Abstract

Ho(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Ho(H2O)9 clusters. In each Ho(H2O)9 cluster, Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.37 Å) and three longer (2.53 Å) Ho–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-541101

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; HoH18C3S3(O2F)9; C-F-H-Ho-O-S

OSTI Identifier:: 1264951

DOI:: https://doi.org/10.17188/1264951

Citation Formats


                    The Materials Project. Materials Data on HoH18C3S3(O2F)9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264951.

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                    The Materials Project. Materials Data on HoH18C3S3(O2F)9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264951

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                    The Materials Project. 2020.  
"Materials Data on HoH18C3S3(O2F)9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264951.  https://www.osti.gov/servlets/purl/1264951. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1264951,

  title        = {Materials Data on HoH18C3S3(O2F)9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Ho(H2O)9 clusters. In each Ho(H2O)9 cluster, Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.37 Å) and three longer (2.53 Å) Ho–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms.},

  doi          = {10.17188/1264951},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264951

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