Materials Data on K3Cu2H7 by Materials Project

doi:10.17188/1674734

Title: Materials Data on K3Cu2H7 by Materials Project

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Abstract

K3Cu2H7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine H+0.71- atoms. There are a spread of K–H bond distances ranging from 2.64–2.88 Å. In the second K1+ site, K1+ is bonded to twelve H+0.71- atoms to form KH12 cuboctahedra that share corners with four equivalent KH12 cuboctahedra, faces with four equivalent KH12 cuboctahedra, and faces with eight equivalent CuH6 octahedra. There are eight shorter (2.62 Å) and four longer (2.67 Å) K–H bond lengths. Cu1+ is bonded to six H+0.71- atoms to form CuH6 octahedra that share corners with five equivalent CuH6 octahedra and faces with four equivalent KH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–H bond distances ranging from 1.70–1.89 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded to four K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second H+0.71- site, H+0.71- is bonded to four equivalent K1+ and two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1147754

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; K3Cu2H7; Cu-H-K

OSTI Identifier:: 1674734

DOI:: https://doi.org/10.17188/1674734

Citation Formats


                    The Materials Project. Materials Data on K3Cu2H7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674734.

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                    The Materials Project. Materials Data on K3Cu2H7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674734

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                    The Materials Project. 2020.  
"Materials Data on K3Cu2H7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674734.  https://www.osti.gov/servlets/purl/1674734. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1674734,

  title        = {Materials Data on K3Cu2H7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Cu2H7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine H+0.71- atoms. There are a spread of K–H bond distances ranging from 2.64–2.88 Å. In the second K1+ site, K1+ is bonded to twelve H+0.71- atoms to form KH12 cuboctahedra that share corners with four equivalent KH12 cuboctahedra, faces with four equivalent KH12 cuboctahedra, and faces with eight equivalent CuH6 octahedra. There are eight shorter (2.62 Å) and four longer (2.67 Å) K–H bond lengths. Cu1+ is bonded to six H+0.71- atoms to form CuH6 octahedra that share corners with five equivalent CuH6 octahedra and faces with four equivalent KH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–H bond distances ranging from 1.70–1.89 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded to four K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second H+0.71- site, H+0.71- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. All H–K bond lengths are 2.67 Å. In the third H+0.71- site, H+0.71- is bonded to five equivalent K1+ and one Cu1+ atom to form distorted HK5Cu octahedra that share corners with seventeen HK4Cu2 octahedra, edges with eight equivalent HK5Cu octahedra, and faces with four equivalent HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth H+0.71- site, H+0.71- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. Both H–Cu bond lengths are 1.85 Å.},

  doi          = {10.17188/1674734},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674734

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