Materials Data on Rb2NdH8N5O19 by Materials Project

doi:10.17188/1686637

Title: Materials Data on Rb2NdH8N5O19 by Materials Project

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Abstract

Rb2NdN5H8O19 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Rb–H bond length is 3.05 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.34 Å. Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.54–2.73 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 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 1.24–1.29 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 frommore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1205029

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; Rb2NdH8N5O19; H-N-Nd-O-Rb

OSTI Identifier:: 1686637

DOI:: https://doi.org/10.17188/1686637

Citation Formats


                    The Materials Project. Materials Data on Rb2NdH8N5O19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686637.

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                    The Materials Project. Materials Data on Rb2NdH8N5O19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686637

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                    The Materials Project. 2020.  
"Materials Data on Rb2NdH8N5O19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686637.  https://www.osti.gov/servlets/purl/1686637. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1686637,

  title        = {Materials Data on Rb2NdH8N5O19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2NdN5H8O19 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Rb–H bond length is 3.05 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.34 Å. Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.54–2.73 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 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 1.24–1.29 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 1.25–1.28 Å. In the fourth 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 1.24–1.29 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.97 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Nd3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one Nd3+, and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms.},

  doi          = {10.17188/1686637},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1686637

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