Materials Data on Ca4ErB3O10 by Materials Project

doi:10.17188/1665723

Title: Materials Data on Ca4ErB3O10 by Materials Project

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Abstract

ErCa4O(BO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent ErO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–81°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Er–O bond distances ranging from 2.22–2.40 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1214050

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; Ca4ErB3O10; B-Ca-Er-O

OSTI Identifier:: 1665723

DOI:: https://doi.org/10.17188/1665723

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                    The Materials Project. Materials Data on Ca4ErB3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1665723.

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                    The Materials Project. Materials Data on Ca4ErB3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665723

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                    The Materials Project. 2020.  
"Materials Data on Ca4ErB3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665723.  https://www.osti.gov/servlets/purl/1665723. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1665723,

  title        = {Materials Data on Ca4ErB3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErCa4O(BO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent ErO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–81°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Er–O bond distances ranging from 2.22–2.40 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Er3+, and one B3+ atom to form distorted corner-sharing OCa2ErB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Er3+ atoms to form corner-sharing OCa2Er2 tetrahedra. In the third O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Er3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.},

  doi          = {10.17188/1665723},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1665723

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