Materials Data on In2Cu2O5 by Materials Project

doi:10.17188/1197061

Title: Materials Data on In2Cu2O5 by Materials Project

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Abstract

In2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.74 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of In–O bond distances ranging from 2.16–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with six OIn3Cu tetrahedra, cornersmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-21617

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; In2Cu2O5; Cu-In-O

OSTI Identifier:: 1197061

DOI:: https://doi.org/10.17188/1197061

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                    The Materials Project. Materials Data on In2Cu2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197061.

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                    The Materials Project. Materials Data on In2Cu2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197061

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                    The Materials Project. 2020.  
"Materials Data on In2Cu2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197061.  https://www.osti.gov/servlets/purl/1197061. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1197061,

  title        = {Materials Data on In2Cu2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.74 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of In–O bond distances ranging from 2.16–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with six OIn3Cu tetrahedra, corners with six OIn2Cu2 trigonal pyramids, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with six OIn3Cu tetrahedra, corners with six OIn2Cu2 trigonal pyramids, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent In3+ atoms to form distorted OIn2Cu2 trigonal pyramids that share corners with six OIn3Cu tetrahedra, corners with two equivalent OIn2Cu2 trigonal pyramids, an edgeedge with one OIn3Cu tetrahedra, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Cu2+ and two In3+ atoms. In the fifth O2- site, O2- is bonded to two Cu2+ and two equivalent In3+ atoms to form distorted OIn2Cu2 trigonal pyramids that share corners with six OIn3Cu tetrahedra, corners with two equivalent OIn2Cu2 trigonal pyramids, an edgeedge with one OIn3Cu tetrahedra, and an edgeedge with one OIn2Cu2 trigonal pyramid.},

  doi          = {10.17188/1197061},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1197061

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