Materials Data on BaTm2CuO5 by Materials Project

doi:10.17188/1197420

Title: Materials Data on BaTm2CuO5 by Materials Project

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Abstract

Tm2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.28 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.24–2.36 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one TmO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Tm–O bond distances ranging from 2.26–2.36 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface withmore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-22202

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; BaTm2CuO5; Ba-Cu-O-Tm

OSTI Identifier:: 1197420

DOI:: https://doi.org/10.17188/1197420

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                    The Materials Project. Materials Data on BaTm2CuO5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1197420.

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                    The Materials Project. Materials Data on BaTm2CuO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197420

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                    The Materials Project. 2017.  
"Materials Data on BaTm2CuO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197420.  https://www.osti.gov/servlets/purl/1197420. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1197420,

  title        = {Materials Data on BaTm2CuO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.28 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.24–2.36 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one TmO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Tm–O bond distances ranging from 2.26–2.36 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Tm3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Tm2Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Cu2+ atom.},

  doi          = {10.17188/1197420},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1197420

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