Materials Data on LiNd2HO3 by Materials Project

doi:10.17188/1199942

Title: Materials Data on LiNd2HO3 by Materials Project

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Abstract

LiNd2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.75 Å. There are two shorter (1.86 Å) and two longer (2.24 Å) Li–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both Nd–H bond lengths are 2.54 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.61 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Nd3+ atoms to form distorted OLi2Nd4 octahedra that share corners with fourteen OLi2Nd4 octahedra, edges with two equivalent OLi2Nd4 octahedra, and faces with four equivalent OLiNd5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Nd3+ atoms to form distorted OLiNd5 octahedra that share corners with eleven OLi2Nd4 octahedra, edges with eight equivalent OLiNd5more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-24150

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; LiNd2HO3; H-Li-Nd-O

OSTI Identifier:: 1199942

DOI:: https://doi.org/10.17188/1199942

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                    The Materials Project. Materials Data on LiNd2HO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199942.

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                    The Materials Project. Materials Data on LiNd2HO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199942

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                    The Materials Project. 2020.  
"Materials Data on LiNd2HO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199942.  https://www.osti.gov/servlets/purl/1199942. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199942,

  title        = {Materials Data on LiNd2HO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNd2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.75 Å. There are two shorter (1.86 Å) and two longer (2.24 Å) Li–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both Nd–H bond lengths are 2.54 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.61 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Nd3+ atoms to form distorted OLi2Nd4 octahedra that share corners with fourteen OLi2Nd4 octahedra, edges with two equivalent OLi2Nd4 octahedra, and faces with four equivalent OLiNd5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Nd3+ atoms to form distorted OLiNd5 octahedra that share corners with eleven OLi2Nd4 octahedra, edges with eight equivalent OLiNd5 octahedra, and faces with two equivalent OLi2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.},

  doi          = {10.17188/1199942},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199942

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