Materials Data on Nd4B4O11F2 by Materials Project

doi:10.17188/1652073

Title: Materials Data on Nd4B4O11F2 by Materials Project

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Abstract

Nd4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.43–2.82 Å. The Nd–F bond length is 2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.52 Å. There are a spread of Nd–F bond distances ranging from 2.57–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.60 Å. 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 in a distorted bent 120 degrees geometry to two Nd3+ and two B3+ atoms. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1202742

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; Nd4B4O11F2; B-F-Nd-O

OSTI Identifier:: 1652073

DOI:: https://doi.org/10.17188/1652073

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                    The Materials Project. Materials Data on Nd4B4O11F2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652073.

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                    The Materials Project. Materials Data on Nd4B4O11F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652073

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                    The Materials Project. 2020.  
"Materials Data on Nd4B4O11F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652073.  https://www.osti.gov/servlets/purl/1652073. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1652073,

  title        = {Materials Data on Nd4B4O11F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.43–2.82 Å. The Nd–F bond length is 2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.52 Å. There are a spread of Nd–F bond distances ranging from 2.57–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.60 Å. 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 in a distorted bent 120 degrees geometry to two Nd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. F1- is bonded in a 3-coordinate geometry to four Nd3+ atoms.},

  doi          = {10.17188/1652073},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652073

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