Materials Data on Zn3As2H7O12 by Materials Project

doi:10.17188/1663700

Title: Materials Data on Zn3As2H7O12 by Materials Project

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Abstract

Zn3As2H7O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98more »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1204024

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; Zn3As2H7O12; As-H-O-Zn

OSTI Identifier:: 1663700

DOI:: https://doi.org/10.17188/1663700

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                    The Materials Project. Materials Data on Zn3As2H7O12 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663700.

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                    The Materials Project. Materials Data on Zn3As2H7O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663700

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                    The Materials Project. 2019.  
"Materials Data on Zn3As2H7O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663700.  https://www.osti.gov/servlets/purl/1663700. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1663700,

  title        = {Materials Data on Zn3As2H7O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn3As2H7O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Zn, one As, and one H atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zn and two equivalent H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.},

  doi          = {10.17188/1663700},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1663700

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