Materials Data on Er2B2Cl2O5 by Materials Project

doi:10.17188/1269639

Title: Materials Data on Er2B2Cl2O5 by Materials Project

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Abstract

Er2B2O5Cl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- and two equivalent Cl1- atoms to form ErCl2O5 pentagonal bipyramids that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Er–O bond distances ranging from 2.24–2.52 Å. Both Er–Cl bond lengths are 2.66 Å. In the second Er3+ site, Er3+ is bonded to four O2- and two equivalent Cl1- atoms to form ErCl2O4 octahedra that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O4 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Er–O bond distances ranging from 2.17–2.27 Å. Both Er–Cl bond lengths are 2.65 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 (1.37 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-556986

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; Er2B2Cl2O5; B-Cl-Er-O

OSTI Identifier:: 1269639

DOI:: https://doi.org/10.17188/1269639

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                    The Materials Project. Materials Data on Er2B2Cl2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269639.

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                    The Materials Project. Materials Data on Er2B2Cl2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269639

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                    The Materials Project. 2020.  
"Materials Data on Er2B2Cl2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269639.  https://www.osti.gov/servlets/purl/1269639. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269639,

  title        = {Materials Data on Er2B2Cl2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2B2O5Cl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- and two equivalent Cl1- atoms to form ErCl2O5 pentagonal bipyramids that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Er–O bond distances ranging from 2.24–2.52 Å. Both Er–Cl bond lengths are 2.66 Å. In the second Er3+ site, Er3+ is bonded to four O2- and two equivalent Cl1- atoms to form ErCl2O4 octahedra that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O4 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Er–O bond distances ranging from 2.17–2.27 Å. Both Er–Cl bond lengths are 2.65 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 (1.37 Å) and one longer (1.42 Å) B–O bond length. In the second 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 1.35–1.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Er3+ atoms.},

  doi          = {10.17188/1269639},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269639

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