Materials Data on CaCr2(Si2O5)4 by Materials Project

doi:10.17188/1319049

Title: Materials Data on CaCr2(Si2O5)4 by Materials Project

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Abstract

CaCr2(Si2O5)4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.68 Å) Ca–O bond lengths. Cr3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cr–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mvc-14147

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; CaCr2(Si2O5)4; Ca-Cr-O-Si

OSTI Identifier:: 1319049

DOI:: https://doi.org/10.17188/1319049

Citation Formats


                    The Materials Project. Materials Data on CaCr2(Si2O5)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319049.

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                    The Materials Project. Materials Data on CaCr2(Si2O5)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319049

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                    The Materials Project. 2020.  
"Materials Data on CaCr2(Si2O5)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319049.  https://www.osti.gov/servlets/purl/1319049. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1319049,

  title        = {Materials Data on CaCr2(Si2O5)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCr2(Si2O5)4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.68 Å) Ca–O bond lengths. Cr3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cr–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cr3+, and one Si4+ atom.},

  doi          = {10.17188/1319049},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1319049

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