Materials Data on Zr2Si2O5 by Materials Project

doi:10.17188/1662800

Title: Materials Data on Zr2Si2O5 by Materials Project

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Abstract

Zr2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Zr–O bond lengths are 2.43 Å. In the second Zr site, Zr is bonded to twelve O atoms to form distorted ZrO12 cuboctahedra that share corners with four equivalent ZrO12 cuboctahedra, faces with four equivalent ZrO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.48 Å) and four longer (2.75 Å) Zr–O bond lengths. Si is bonded to five O atoms to form distorted SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent ZrO12 cuboctahedra. There is one shorter (1.77 Å) and four longer (1.96 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Zr and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing OZr4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O site, O is bonded in a linear geometry to four equivalent Zr and two equivalentmore » Si atoms.« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-1188010

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; Zr2Si2O5; O-Si-Zr

OSTI Identifier:: 1662800

DOI:: https://doi.org/10.17188/1662800

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                    The Materials Project. Materials Data on Zr2Si2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662800.

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                    The Materials Project. Materials Data on Zr2Si2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662800

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                    The Materials Project. 2020.  
"Materials Data on Zr2Si2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662800.  https://www.osti.gov/servlets/purl/1662800. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1662800,

  title        = {Materials Data on Zr2Si2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Zr–O bond lengths are 2.43 Å. In the second Zr site, Zr is bonded to twelve O atoms to form distorted ZrO12 cuboctahedra that share corners with four equivalent ZrO12 cuboctahedra, faces with four equivalent ZrO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.48 Å) and four longer (2.75 Å) Zr–O bond lengths. Si is bonded to five O atoms to form distorted SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent ZrO12 cuboctahedra. There is one shorter (1.77 Å) and four longer (1.96 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Zr and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing OZr4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O site, O is bonded in a linear geometry to four equivalent Zr and two equivalent Si atoms.},

  doi          = {10.17188/1662800},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1662800

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