Materials Data on Ca4SmB3O10 by Materials Project

doi:10.17188/1279806

Title: Materials Data on Ca4SmB3O10 by Materials Project

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Abstract

SmCa4O(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 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. In the second 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 SmO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 67–78°. There are a spread of Ca–O bond distances ranging from 2.34–2.40 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Sm–O bond distances ranging from 2.28–2.47 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 are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-6388

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; Ca4SmB3O10; B-Ca-O-Sm

OSTI Identifier:: 1279806

DOI:: https://doi.org/10.17188/1279806

Citation Formats


                    The Materials Project. Materials Data on Ca4SmB3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279806.

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                    The Materials Project. Materials Data on Ca4SmB3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279806

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                    The Materials Project. 2020.  
"Materials Data on Ca4SmB3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279806.  https://www.osti.gov/servlets/purl/1279806. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1279806,

  title        = {Materials Data on Ca4SmB3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmCa4O(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 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. In the second 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 SmO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 67–78°. There are a spread of Ca–O bond distances ranging from 2.34–2.40 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Sm–O bond distances ranging from 2.28–2.47 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 are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sm3+ atoms to form corner-sharing OCa2Sm2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one Sm3+, and one B3+ atom to form distorted corner-sharing OCa2SmB tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate 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          = {10.17188/1279806},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279806

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