Materials Data on Zn2SiO4 by Materials Project

doi:10.17188/1351434

Title: Materials Data on Zn2SiO4 by Materials Project

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Abstract

Zn2SiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four ZnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.12–2.20 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight ZnO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Zn–O bond distances ranging from 2.08–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six ZnO6 octahedra and edges with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are three inequivalent O2- sites. In the first O2-more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1020609

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; O-Si-Zn; Zn2SiO4; crystal structure

OSTI Identifier:: 1351434

DOI:: https://doi.org/10.17188/1351434

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                    Materials Data on Zn2SiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1351434.

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                    Materials Data on Zn2SiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1351434

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                    2020.  
"Materials Data on Zn2SiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1351434.  https://www.osti.gov/servlets/purl/1351434. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1351434,

  title        = {Materials Data on Zn2SiO4 by Materials Project},

  
  abstractNote = {Zn2SiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four ZnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.12–2.20 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight ZnO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Zn–O bond distances ranging from 2.08–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six ZnO6 octahedra and edges with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one Si4+ atom.},

  doi          = {10.17188/1351434},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1351434

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Materials Data on Zn2SiO4 by Materials Project

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Zn2SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.01 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra,more »« less
Materials Data on Zn2SiO4 by Materials Project

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Zn2SiO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.57 Å. Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.76–1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Zn2+ and two equivalent Si4+ atoms. In the second O2- site, O2- ismore »« less
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Zn2SiO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra,more »« less
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Zn2SiO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six ZnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.19 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six ZnO6 octahedra. There are a spread of Zn–O bond distancesmore »« less
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Zn2SiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Zn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent ZnO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »« less

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