Materials Data on InPH4NO5 by Materials Project

doi:10.17188/1286512

Title: Materials Data on InPH4NO5 by Materials Project

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Abstract

InPO5NH4 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional and consists of eight ammonium molecules and one InPO5 framework. In the InPO5 framework, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-707924

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; InPH4NO5; H-In-N-O-P

OSTI Identifier:: 1286512

DOI:: https://doi.org/10.17188/1286512

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                    The Materials Project. Materials Data on InPH4NO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286512.

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                    The Materials Project. Materials Data on InPH4NO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286512

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                    The Materials Project. 2020.  
"Materials Data on InPH4NO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286512.  https://www.osti.gov/servlets/purl/1286512. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286512,

  title        = {Materials Data on InPH4NO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {InPO5NH4 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional and consists of eight ammonium molecules and one InPO5 framework. In the InPO5 framework, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two In3+ atoms.},

  doi          = {10.17188/1286512},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1286512

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