Materials Data on PH6CNO3 by Materials Project

doi:10.17188/1266657

Title: Materials Data on PH6CNO3 by Materials Project

Abstract

CH3OP(O)OHNH2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CH3OP(O)OHNH2 ribbons oriented in the (0, 1, 0) direction. C2- is bonded in a distorted tetrahedral geometry to one P5+, one N3-, and two H1+ atoms. The C–P bond length is 1.83 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one NH3C tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. N3- is bonded to one C2- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PCO3 tetrahedra. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bondmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-542745

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; PH6CNO3; C-H-N-O-P

OSTI Identifier:: 1266657

DOI:: https://doi.org/10.17188/1266657

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                    The Materials Project. Materials Data on PH6CNO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266657.

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                    The Materials Project. Materials Data on PH6CNO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266657

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                    The Materials Project. 2020.  
"Materials Data on PH6CNO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266657.  https://www.osti.gov/servlets/purl/1266657. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1266657,

  title        = {Materials Data on PH6CNO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3OP(O)OHNH2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CH3OP(O)OHNH2 ribbons oriented in the (0, 1, 0) direction. C2- is bonded in a distorted tetrahedral geometry to one P5+, one N3-, and two H1+ atoms. The C–P bond length is 1.83 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one NH3C tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. N3- is bonded to one C2- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PCO3 tetrahedra. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1266657},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)