Materials Data on CdPH6NO5 by Materials Project

doi:10.17188/1262508

Title: Materials Data on CdPH6NO5 by Materials Project

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Abstract

CdPH2O5NH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonium molecules and two CdPH2O5 sheets oriented in the (0, 0, 1) direction. In each CdPH2O5 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cd–O bond distances ranging from 2.27–2.43 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the third O2-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-505364

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; CdPH6NO5; Cd-H-N-O-P

OSTI Identifier:: 1262508

DOI:: https://doi.org/10.17188/1262508

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                    The Materials Project. Materials Data on CdPH6NO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262508.

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                    The Materials Project. Materials Data on CdPH6NO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262508

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                    The Materials Project. 2020.  
"Materials Data on CdPH6NO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262508.  https://www.osti.gov/servlets/purl/1262508. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1262508,

  title        = {Materials Data on CdPH6NO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdPH2O5NH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonium molecules and two CdPH2O5 sheets oriented in the (0, 0, 1) direction. In each CdPH2O5 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cd–O bond distances ranging from 2.27–2.43 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1262508},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262508

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