Materials Data on SmH12(NO5)3 by Materials Project

doi:10.17188/1759907

Title: Materials Data on SmH12(NO5)3 by Materials Project

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Abstract

SmH6(NO4)3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and one SmH6(NO4)3 cluster. In the SmH6(NO4)3 cluster, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.13–2.63 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.35 Å. There are six 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 0.99 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+more »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1179531

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; SmH12(NO5)3; H-N-O-Sm

OSTI Identifier:: 1759907

DOI:: https://doi.org/10.17188/1759907

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                    The Materials Project. Materials Data on SmH12(NO5)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759907.

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                    The Materials Project. Materials Data on SmH12(NO5)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759907

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                    The Materials Project. 2020.  
"Materials Data on SmH12(NO5)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759907.  https://www.osti.gov/servlets/purl/1759907. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759907,

  title        = {Materials Data on SmH12(NO5)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmH6(NO4)3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and one SmH6(NO4)3 cluster. In the SmH6(NO4)3 cluster, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.13–2.63 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.35 Å. There are six 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 0.99 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 linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. 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 0.97 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.},

  doi          = {10.17188/1759907},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1759907

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