Materials Data on ErCrGeO5 by Materials Project

doi:10.17188/1676338

Title: Materials Data on ErCrGeO5 by Materials Project

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Abstract

ErCrGeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.57 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent CrO6 octahedra. There is four shorter (1.98 Å) and two longer (2.01 Å) Cr–O bond length. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Cr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Cr3+ atoms to form a mixture of distorted corner andmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1213301

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; ErCrGeO5; Cr-Er-Ge-O

OSTI Identifier:: 1676338

DOI:: https://doi.org/10.17188/1676338

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                    The Materials Project. Materials Data on ErCrGeO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676338.

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                    The Materials Project. Materials Data on ErCrGeO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676338

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                    The Materials Project. 2020.  
"Materials Data on ErCrGeO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676338.  https://www.osti.gov/servlets/purl/1676338. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1676338,

  title        = {Materials Data on ErCrGeO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErCrGeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.57 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent CrO6 octahedra. There is four shorter (1.98 Å) and two longer (2.01 Å) Cr–O bond length. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Cr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing OEr2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Ge4+ atoms.},

  doi          = {10.17188/1676338},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1676338

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