Materials Data on Ba2Tm2CuPtO8 by Materials Project

doi:10.17188/1749011

Title: Materials Data on Ba2Tm2CuPtO8 by Materials Project

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Abstract

Ba2Tm2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 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 a cornercorner with one TmO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one TmO7 pentagonal bipyramid, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1214674

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; Ba2Tm2CuPtO8; Ba-Cu-O-Pt-Tm

OSTI Identifier:: 1749011

DOI:: https://doi.org/10.17188/1749011

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                    The Materials Project. Materials Data on Ba2Tm2CuPtO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749011.

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                    The Materials Project. Materials Data on Ba2Tm2CuPtO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749011

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                    The Materials Project. 2020.  
"Materials Data on Ba2Tm2CuPtO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749011.  https://www.osti.gov/servlets/purl/1749011. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1749011,

  title        = {Materials Data on Ba2Tm2CuPtO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Tm2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 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 a cornercorner with one TmO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one TmO7 pentagonal bipyramid, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tm–O bond distances ranging from 2.22–2.45 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent TmO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two TmO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.10 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent TmO7 pentagonal bipyramids, and edges with three TmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Tm3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing OBa3TmCuPt octahedra. The corner-sharing octahedra tilt angles range from 55–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Tm3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Tm3+, and one Pt5+ atom to form a mixture of distorted face and corner-sharing OBa3Tm2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Tm3+, and one Pt5+ atom.},

  doi          = {10.17188/1749011},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1749011

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