Materials Data on Ca2Th(Si2O5)4 by Materials Project

doi:10.17188/1268860

Title: Materials Data on Ca2Th(Si2O5)4 by Materials Project

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Abstract

Ca2Th(Si2O5)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.73 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.42 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-555528

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; Ca2Th(Si2O5)4; Ca-O-Si-Th

OSTI Identifier:: 1268860

DOI:: https://doi.org/10.17188/1268860

Citation Formats


                    The Materials Project. Materials Data on Ca2Th(Si2O5)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268860.

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                    The Materials Project. Materials Data on Ca2Th(Si2O5)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268860

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                    The Materials Project. 2020.  
"Materials Data on Ca2Th(Si2O5)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268860.  https://www.osti.gov/servlets/purl/1268860. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1268860,

  title        = {Materials Data on Ca2Th(Si2O5)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Th(Si2O5)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.73 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.42 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms.},

  doi          = {10.17188/1268860},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268860

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