Materials Data on Zn4As3NO13 by Materials Project

doi:10.17188/1740183

Title: Materials Data on Zn4As3NO13 by Materials Project

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Abstract

(Zn4As3O13)2N2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Zn4As3O13 framework. In the Zn4As3O13 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and corners with three equivalent AsO4 tetrahedra. There is one shorter (1.93 Å) and three longer (2.00 Å) Zn–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1199534

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; Zn4As3NO13; As-N-O-Zn

OSTI Identifier:: 1740183

DOI:: https://doi.org/10.17188/1740183

Citation Formats


                    The Materials Project. Materials Data on Zn4As3NO13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740183.

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                    The Materials Project. Materials Data on Zn4As3NO13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740183

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                    The Materials Project. 2020.  
"Materials Data on Zn4As3NO13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740183.  https://www.osti.gov/servlets/purl/1740183. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1740183,

  title        = {Materials Data on Zn4As3NO13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Zn4As3O13)2N2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Zn4As3O13 framework. In the Zn4As3O13 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and corners with three equivalent AsO4 tetrahedra. There is one shorter (1.93 Å) and three longer (2.00 Å) Zn–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom.},

  doi          = {10.17188/1740183},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1740183

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