Materials Data on K2PrH4N5O17 by Materials Project

doi:10.17188/1266343

Title: Materials Data on K2PrH4N5O17 by Materials Project

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Abstract

K2PrN5H4O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. Pr3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.60–2.71 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 (1.25 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 1.25–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are two 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.more »« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-541987

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; K2PrH4N5O17; H-K-N-O-Pr

OSTI Identifier:: 1266343

DOI:: https://doi.org/10.17188/1266343

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                    The Materials Project. Materials Data on K2PrH4N5O17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266343.

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                    The Materials Project. Materials Data on K2PrH4N5O17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266343

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                    The Materials Project. 2020.  
"Materials Data on K2PrH4N5O17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266343.  https://www.osti.gov/servlets/purl/1266343. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1266343,

  title        = {Materials Data on K2PrH4N5O17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2PrN5H4O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. Pr3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.60–2.71 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 (1.25 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 1.25–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are two 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+, one Pr3+, and two H1+ atoms.},

  doi          = {10.17188/1266343},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266343

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