Materials Data on La2P3(HO2)5 by Materials Project

doi:10.17188/1651816

Title: Materials Data on La2P3(HO2)5 by Materials Project

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Abstract

La2P3(HO2)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.72 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.20- and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.20- and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.20- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196855

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; La2P3(HO2)5; H-La-O-P

OSTI Identifier:: 1651816

DOI:: https://doi.org/10.17188/1651816

Citation Formats


                    The Materials Project. Materials Data on La2P3(HO2)5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651816.

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                    The Materials Project. Materials Data on La2P3(HO2)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651816

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                    The Materials Project. 2019.  
"Materials Data on La2P3(HO2)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651816.  https://www.osti.gov/servlets/purl/1651816. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1651816,

  title        = {Materials Data on La2P3(HO2)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2P3(HO2)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.72 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.20- and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.20- and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.20- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are five inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the third H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.20- site, H+0.20- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.20- site, H+0.20- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.20- atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom.},

  doi          = {10.17188/1651816},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1651816

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