Materials Data on AlVP2C2N2O9 by Materials Project

doi:10.17188/1662683

Title: Materials Data on AlVP2C2N2O9 by Materials Project

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Abstract

VAlCP2NO9CN crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen cyanide molecules and one VAlCP2NO9 framework. In the VAlCP2NO9 framework, V3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The V–N bond length is 2.32 Å. There are a spread of V–O bond distances ranging from 1.62–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 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 two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. N3- is bonded in a 1-coordinate geometry to one V3+ and onemore »« less

Authors:: The Materials Project

Publication Date:: Sat Nov 16 00:00:00 EST 2019

Other Number(s):: mp-1197232

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; AlVP2C2N2O9; Al-C-N-O-P-V

OSTI Identifier:: 1662683

DOI:: https://doi.org/10.17188/1662683

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                    The Materials Project. Materials Data on AlVP2C2N2O9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662683.

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                    The Materials Project. Materials Data on AlVP2C2N2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662683

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                    The Materials Project. 2019.  
"Materials Data on AlVP2C2N2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662683.  https://www.osti.gov/servlets/purl/1662683. Pub date:Sat Nov 16 00:00:00 EST 2019

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@article{osti_1662683,

  title        = {Materials Data on AlVP2C2N2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VAlCP2NO9CN crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen cyanide molecules and one VAlCP2NO9 framework. In the VAlCP2NO9 framework, V3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The V–N bond length is 2.32 Å. There are a spread of V–O bond distances ranging from 1.62–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 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 two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. N3- is bonded in a 1-coordinate geometry to one V3+ and one C4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.},

  doi          = {10.17188/1662683},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Nov 16 00:00:00 EST 2019},

  month        = {Sat Nov 16 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1662683

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