Materials Data on DyH6C6Cl3(O3F2)3 by Materials Project

doi:10.17188/1277439

Title: Materials Data on DyH6C6Cl3(O3F2)3 by Materials Project

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Abstract

DyH6(CO3)3(CClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve chlorodifluoromethane molecules and two DyH6(CO3)3 clusters. In each DyH6(CO3)3 cluster, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.45 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bondmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-605302

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; DyH6C6Cl3(O3F2)3; C-Cl-Dy-F-H-O

OSTI Identifier:: 1277439

DOI:: https://doi.org/10.17188/1277439

Citation Formats


                    The Materials Project. Materials Data on DyH6C6Cl3(O3F2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277439.

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                    The Materials Project. Materials Data on DyH6C6Cl3(O3F2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277439

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                    The Materials Project. 2020.  
"Materials Data on DyH6C6Cl3(O3F2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277439.  https://www.osti.gov/servlets/purl/1277439. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1277439,

  title        = {Materials Data on DyH6C6Cl3(O3F2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {DyH6(CO3)3(CClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve chlorodifluoromethane molecules and two DyH6(CO3)3 clusters. In each DyH6(CO3)3 cluster, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.45 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Dy3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one C3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H1+ atoms.},

  doi          = {10.17188/1277439},

  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/10.17188/1277439

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