Materials Data on Ce2Sb2Se5 by Materials Project

doi:10.17188/1733133

Title: Materials Data on Ce2Sb2Se5 by Materials Project

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Abstract

Ce2Sb2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, corners with two equivalent SbSe5 square pyramids, edges with three equivalent CeSe7 pentagonal bipyramids, edges with three equivalent SbSe5 square pyramids, and faces with two equivalent CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce3+ site, Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, corners with three equivalent SbSe5 square pyramids, and edges with seven CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.95–3.10 Å. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with five CeSe7 pentagonal bipyramids, edges with three equivalent CeSe7 pentagonal bipyramids, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.74–3.09 Å. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1080286

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; Ce2Sb2Se5; Ce-Sb-Se

OSTI Identifier:: 1733133

DOI:: https://doi.org/10.17188/1733133

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                    The Materials Project. Materials Data on Ce2Sb2Se5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733133.

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                    The Materials Project. Materials Data on Ce2Sb2Se5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733133

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                    The Materials Project. 2020.  
"Materials Data on Ce2Sb2Se5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733133.  https://www.osti.gov/servlets/purl/1733133. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1733133,

  title        = {Materials Data on Ce2Sb2Se5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2Sb2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, corners with two equivalent SbSe5 square pyramids, edges with three equivalent CeSe7 pentagonal bipyramids, edges with three equivalent SbSe5 square pyramids, and faces with two equivalent CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce3+ site, Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, corners with three equivalent SbSe5 square pyramids, and edges with seven CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.95–3.10 Å. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with five CeSe7 pentagonal bipyramids, edges with three equivalent CeSe7 pentagonal bipyramids, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.74–3.09 Å. In the second Sb2+ site, Sb2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.84–3.31 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Ce3+ and five Sb2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Sb2+ atom. In the third Se2- site, Se2- is bonded to four Ce3+ and one Sb2+ atom to form distorted edge-sharing SeCe4Sb square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Sb2+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Sb2+ atoms.},

  doi          = {10.17188/1733133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1733133

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