Materials Data on NaZn4H6SClO16 by Materials Project

doi:10.17188/1665642

Title: Materials Data on NaZn4H6SClO16 by Materials Project

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Abstract

NaZn4H6SO16Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaZn4H6SO16Cl sheet oriented in the (0, 0, 1) direction. Na is bonded in a 7-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.58–3.03 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.34 Å. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.49 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.40 Å. Inmore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1205165

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cl-H-Na-O-S-Zn; NaZn4H6SClO16; crystal structure

OSTI Identifier:: 1665642

DOI:: https://doi.org/10.17188/1665642

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                    Materials Data on NaZn4H6SClO16 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1665642.

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                    Materials Data on NaZn4H6SClO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665642

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                    2019.  
"Materials Data on NaZn4H6SClO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665642.  https://www.osti.gov/servlets/purl/1665642. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1665642,

  title        = {Materials Data on NaZn4H6SClO16 by Materials Project},

  
  abstractNote = {NaZn4H6SO16Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaZn4H6SO16Cl sheet oriented in the (0, 0, 1) direction. Na is bonded in a 7-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.58–3.03 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.34 Å. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.49 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.40 Å. In the fourth Zn site, Zn is bonded to three O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. The Zn–Cl bond length is 2.21 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 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. In the fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. Both O–O bond lengths are 1.31 Å. In the twelfth O site, O is bonded in a water-like geometry to one Na and one O atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.30 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one Zn atom.},

  doi          = {10.17188/1665642},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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