Materials Data on CaSeO4 by Materials Project

doi:10.17188/1706982

Title: Materials Data on CaSeO4 by Materials Project

Dataset
Other Related Research

Abstract

CaSeO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.55 Å) Ca–O bond lengths. Se6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1095230

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; CaSeO4; Ca-O-Se

OSTI Identifier:: 1706982

DOI:: https://doi.org/10.17188/1706982

Citation Formats


                    The Materials Project. Materials Data on CaSeO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1706982.

Copy to clipboard


                    The Materials Project. Materials Data on CaSeO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706982

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaSeO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706982.  https://www.osti.gov/servlets/purl/1706982. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1706982,

  title        = {Materials Data on CaSeO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSeO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.55 Å) Ca–O bond lengths. Se6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom.},

  doi          = {10.17188/1706982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1706982

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on CaSeO4 by Materials Project

Dataset The Materials Project

CaSeO4 crystallizes in the monoclinic P2_1/c 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 2.33–2.77 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+more »« less
Materials Data on CaSeO4 by Materials Project

Dataset The Materials Project

CaSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaSeO4 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometrymore »« less
Materials Data on CaSeO4 by Materials Project

Dataset The Materials Project

CaSeO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c 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 2.42–2.63 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in amore »« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.

Similar Records