Materials Data on SmH8(NO5)3 by Materials Project

doi:10.17188/1287945

Title: Materials Data on SmH8(NO5)3 by Materials Project

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Abstract

SmH4(NO4)2NO3(H2O)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, four water molecules, four water molecules, and two SmH4(NO4)2 clusters. In each SmH4(NO4)2 cluster, Sm is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Sm–O bond distances ranging from 2.01–2.39 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.08–1.30 Å. In the second N site, N is bonded in a 3-coordinate geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.10–1.71 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.42 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.04 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.85 Å. In the fourth H site, Hmore »« less

Authors:: The Materials Project

Publication Date:: 2017-12-07

Other Number(s):: mp-740754

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; SmH8(NO5)3; H-N-O-Sm

OSTI Identifier:: 1287945

DOI:: https://doi.org/10.17188/1287945

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                    The Materials Project. Materials Data on SmH8(NO5)3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1287945.

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                    The Materials Project. Materials Data on SmH8(NO5)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287945

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                    The Materials Project. 2017.  
"Materials Data on SmH8(NO5)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287945.  https://www.osti.gov/servlets/purl/1287945. Pub date:Thu Dec 07 00:00:00 EST 2017

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@article{osti_1287945,

  title        = {Materials Data on SmH8(NO5)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmH4(NO4)2NO3(H2O)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, four water molecules, four water molecules, and two SmH4(NO4)2 clusters. In each SmH4(NO4)2 cluster, Sm is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Sm–O bond distances ranging from 2.01–2.39 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.08–1.30 Å. In the second N site, N is bonded in a 3-coordinate geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.10–1.71 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.42 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.04 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.85 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sm and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Sm and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sm and two H atoms. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Sm and two H atoms. In the eighth O site, O is bonded in a single-bond geometry to one N atom.},

  doi          = {10.17188/1287945},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {12}

}

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DOI: https://doi.org/10.17188/1287945

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