Materials Data on Gd4BClO7 by Materials Project

doi:10.17188/1676528

Title: Materials Data on Gd4BClO7 by Materials Project

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Abstract

Gd4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.43 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.31–2.43 Å. The Gd–Cl bond length is 3.02 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.29–2.76 Å. The Gd–Cl bond length is 3.23 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.25–2.40 Å. The Gd–Cl bond length is 2.93 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form amore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201615

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; Gd4BClO7; B-Cl-Gd-O

OSTI Identifier:: 1676528

DOI:: https://doi.org/10.17188/1676528

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                    The Materials Project. Materials Data on Gd4BClO7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676528.

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                    The Materials Project. Materials Data on Gd4BClO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676528

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                    The Materials Project. 2019.  
"Materials Data on Gd4BClO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676528.  https://www.osti.gov/servlets/purl/1676528. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676528,

  title        = {Materials Data on Gd4BClO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.43 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.31–2.43 Å. The Gd–Cl bond length is 3.02 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.29–2.76 Å. The Gd–Cl bond length is 3.23 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.25–2.40 Å. The Gd–Cl bond length is 2.93 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to three Gd3+ atoms.},

  doi          = {10.17188/1676528},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676528

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