Materials Data on LuP2H4NO7 by Materials Project

doi:10.17188/1272719

Title: Materials Data on LuP2H4NO7 by Materials Project

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Abstract

LuP2O7NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one LuP2O7 framework. In the LuP2O7 framework, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-601348

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; LuP2H4NO7; H-Lu-N-O-P

OSTI Identifier:: 1272719

DOI:: https://doi.org/10.17188/1272719

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                    The Materials Project. Materials Data on LuP2H4NO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272719.

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                    The Materials Project. Materials Data on LuP2H4NO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272719

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                    The Materials Project. 2020.  
"Materials Data on LuP2H4NO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272719.  https://www.osti.gov/servlets/purl/1272719. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1272719,

  title        = {Materials Data on LuP2H4NO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LuP2O7NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one LuP2O7 framework. In the LuP2O7 framework, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.},

  doi          = {10.17188/1272719},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1272719

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