Materials Data on LiH2ClO5 by Materials Project

doi:10.17188/1651717

Title: Materials Data on LiH2ClO5 by Materials Project

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Abstract

LiH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bondmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1195620

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; LiH2ClO5; Cl-H-Li-O

OSTI Identifier:: 1651717

DOI:: https://doi.org/10.17188/1651717

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                    The Materials Project. Materials Data on LiH2ClO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651717.

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                    The Materials Project. Materials Data on LiH2ClO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651717

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                    The Materials Project. 2020.  
"Materials Data on LiH2ClO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651717.  https://www.osti.gov/servlets/purl/1651717. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1651717,

  title        = {Materials Data on LiH2ClO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two Li and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°.},

  doi          = {10.17188/1651717},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1651717

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