Materials Data on ErBO3 by Materials Project

doi:10.17188/1187365

Title: Materials Data on ErBO3 by Materials Project

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Abstract

ErBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.68 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.46 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.49 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.48 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.51 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.57 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-10791

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; ErBO3; B-Er-O

OSTI Identifier:: 1187365

DOI:: https://doi.org/10.17188/1187365

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                    The Materials Project. Materials Data on ErBO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187365.

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                    The Materials Project. Materials Data on ErBO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187365

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                    The Materials Project. 2020.  
"Materials Data on ErBO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187365.  https://www.osti.gov/servlets/purl/1187365. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1187365,

  title        = {Materials Data on ErBO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.68 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.46 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.49 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.48 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.51 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.57 Å. There are six 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 1.44–1.55 Å. In the second 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 third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the fourth 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 1.45–1.56 Å. In the fifth 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 1.44–1.55 Å. In the sixth 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 1.43–1.54 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom.},

  doi          = {10.17188/1187365},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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