Materials Data on SmH8(NO5)3 by Materials Project

doi:10.17188/1287945

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

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

Publication Date:: 2017-12-07

Other Number(s):: mp-740754

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; SmH8(NO5)3; H-N-O-Sm

OSTI Identifier:: 1287945

DOI:: 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:10.17188/1287945.

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                    The Materials Project. 2017.  
"Materials Data on SmH8(NO5)3 by Materials Project".  United States.  doi: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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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)