Materials Data on La2HfO5 by Materials Project

doi:10.17188/1290467

Title: Materials Data on La2HfO5 by Materials Project

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Abstract

La2HfO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.75–2.51 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.95–2.54 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.96–2.53 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.76–2.53 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Hf–O bond distances ranging from 1.36–2.12 Å. In the second Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.79 Å) and two longer (2.27 Å) Hf–O bond lengths. There are ten inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-756293

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; La2HfO5; Hf-La-O

OSTI Identifier:: 1290467

DOI:: https://doi.org/10.17188/1290467

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                    The Materials Project. Materials Data on La2HfO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290467.

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                    The Materials Project. Materials Data on La2HfO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290467

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                    The Materials Project. 2020.  
"Materials Data on La2HfO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290467.  https://www.osti.gov/servlets/purl/1290467. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1290467,

  title        = {Materials Data on La2HfO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2HfO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.75–2.51 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.95–2.54 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.96–2.53 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.76–2.53 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Hf–O bond distances ranging from 1.36–2.12 Å. In the second Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.79 Å) and two longer (2.27 Å) Hf–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Hf4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one La3+ and one Hf4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one La3+ and one Hf4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ atoms.},

  doi          = {10.17188/1290467},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290467

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