Materials Data on CaMnSiO4 by Materials Project

doi:10.17188/1685435

Title: Materials Data on CaMnSiO4 by Materials Project

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Abstract

CaMnSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mn–O bond distances ranging from 2.20–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Si–O bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1213991

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; CaMnSiO4; Ca-Mn-O-Si

OSTI Identifier:: 1685435

DOI:: https://doi.org/10.17188/1685435

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                    The Materials Project. Materials Data on CaMnSiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685435.

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                    The Materials Project. Materials Data on CaMnSiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685435

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                    The Materials Project. 2020.  
"Materials Data on CaMnSiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685435.  https://www.osti.gov/servlets/purl/1685435. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1685435,

  title        = {Materials Data on CaMnSiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMnSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mn–O bond distances ranging from 2.20–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Mn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mn2+, and one Si4+ atom.},

  doi          = {10.17188/1685435},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685435

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