Materials Data on CaMnSiHO5 by Materials Project

doi:10.17188/1200913

Title: Materials Data on CaMnSiHO5 by Materials Project

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Abstract

CaMnSiHO5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.67 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Ca2+, two equivalent Mn3+, and one H1+ atom to form distorted corner-sharing OCaMn2H tetrahedra. In the third O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-25699

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; CaMnSiHO5; Ca-H-Mn-O-Si

OSTI Identifier:: 1200913

DOI:: https://doi.org/10.17188/1200913

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                    The Materials Project. Materials Data on CaMnSiHO5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1200913.

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                    The Materials Project. Materials Data on CaMnSiHO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200913

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                    The Materials Project. 2017.  
"Materials Data on CaMnSiHO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200913.  https://www.osti.gov/servlets/purl/1200913. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1200913,

  title        = {Materials Data on CaMnSiHO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMnSiHO5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.67 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Ca2+, two equivalent Mn3+, and one H1+ atom to form distorted corner-sharing OCaMn2H tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one Si4+ atom.},

  doi          = {10.17188/1200913},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1200913

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