Materials Data on ZrH36C16(NO4)4 by Materials Project

doi:10.17188/1268390

Title: Materials Data on ZrH36C16(NO4)4 by Materials Project

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Abstract

ZrC12H12(NO6)2((CH3)2NH2)2(H2O)4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, four water molecules, two water water molecules, and two ZrC12H12(NO6)2 clusters. In each ZrC12H12(NO6)2 cluster, Zr4+ is bonded in a 6-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.23 Å. There are twelve inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the third C+0.25+ site, C+0.25+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fourth C+0.25+ site, C+0.25+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bondmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-600208

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; ZrH36C16(NO4)4; C-H-N-O-Zr

OSTI Identifier:: 1268390

DOI:: https://doi.org/10.17188/1268390

Citation Formats


                    The Materials Project. Materials Data on ZrH36C16(NO4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268390.

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                    The Materials Project. Materials Data on ZrH36C16(NO4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268390

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                    The Materials Project. 2020.  
"Materials Data on ZrH36C16(NO4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268390.  https://www.osti.gov/servlets/purl/1268390. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1268390,

  title        = {Materials Data on ZrH36C16(NO4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrC12H12(NO6)2((CH3)2NH2)2(H2O)4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, four water molecules, two water water molecules, and two ZrC12H12(NO6)2 clusters. In each ZrC12H12(NO6)2 cluster, Zr4+ is bonded in a 6-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.23 Å. There are twelve inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the third C+0.25+ site, C+0.25+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fourth C+0.25+ site, C+0.25+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the sixth C+0.25+ site, C+0.25+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the seventh C+0.25+ site, C+0.25+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the eighth C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the ninth C+0.25+ site, C+0.25+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the tenth C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eleventh C+0.25+ site, C+0.25+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the twelfth C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and three C+0.25+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and three C+0.25+ atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one C+0.25+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one C+0.25+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.25+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.25+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.25+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.25+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+0.25+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+0.25+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one C+0.25+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one C+0.25+ atom.},

  doi          = {10.17188/1268390},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268390

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