Materials Data on Sr7Zr(Si2O7)3 by Materials Project

doi:10.17188/1268749

Title: Materials Data on Sr7Zr(Si2O7)3 by Materials Project

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Abstract

Sr7Zr(Si2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.67 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra. All Sr–O bond lengths are 2.56 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-555314

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; Sr7Zr(Si2O7)3; O-Si-Sr-Zr

OSTI Identifier:: 1268749

DOI:: https://doi.org/10.17188/1268749

Citation Formats


                    The Materials Project. Materials Data on Sr7Zr(Si2O7)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268749.

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                    The Materials Project. Materials Data on Sr7Zr(Si2O7)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268749

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                    The Materials Project. 2020.  
"Materials Data on Sr7Zr(Si2O7)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268749.  https://www.osti.gov/servlets/purl/1268749. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1268749,

  title        = {Materials Data on Sr7Zr(Si2O7)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr7Zr(Si2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.67 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra. All Sr–O bond lengths are 2.56 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.},

  doi          = {10.17188/1268749},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268749

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