Materials Data on Cr2FeSeS3 by Materials Project

doi:10.17188/1662510

Title: Materials Data on Cr2FeSeS3 by Materials Project

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Abstract

Cr2FeSeS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to one Se2- and five S2- atoms to form CrSeS5 octahedra that share corners with six equivalent FeSe2S4 octahedra, edges with six CrSeS5 octahedra, and a faceface with one FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. The Cr–Se bond length is 2.59 Å. There are a spread of Cr–S bond distances ranging from 2.28–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to two equivalent Se2- and four S2- atoms to form CrSe2S4 octahedra that share corners with six equivalent FeSe2S4 octahedra, edges with six CrSeS5 octahedra, and a faceface with one FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. Both Cr–Se bond lengths are 2.56 Å. There are a spread of Cr–S bond distances ranging from 2.29–2.51 Å. Fe2+ is bonded to two equivalent Se2- and four S2- atoms to form FeSe2S4 octahedra that share corners with twelve CrSeS5 octahedra, edges with two equivalent FeSe2S4 octahedra, and faces with two CrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. Both Fe–Se bond lengths are 2.52 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1226416

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; Cr2FeSeS3; Cr-Fe-S-Se

OSTI Identifier:: 1662510

DOI:: https://doi.org/10.17188/1662510

Citation Formats


                    The Materials Project. Materials Data on Cr2FeSeS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662510.

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                    The Materials Project. Materials Data on Cr2FeSeS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662510

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                    The Materials Project. 2020.  
"Materials Data on Cr2FeSeS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662510.  https://www.osti.gov/servlets/purl/1662510. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1662510,

  title        = {Materials Data on Cr2FeSeS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2FeSeS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to one Se2- and five S2- atoms to form CrSeS5 octahedra that share corners with six equivalent FeSe2S4 octahedra, edges with six CrSeS5 octahedra, and a faceface with one FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. The Cr–Se bond length is 2.59 Å. There are a spread of Cr–S bond distances ranging from 2.28–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to two equivalent Se2- and four S2- atoms to form CrSe2S4 octahedra that share corners with six equivalent FeSe2S4 octahedra, edges with six CrSeS5 octahedra, and a faceface with one FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. Both Cr–Se bond lengths are 2.56 Å. There are a spread of Cr–S bond distances ranging from 2.29–2.51 Å. Fe2+ is bonded to two equivalent Se2- and four S2- atoms to form FeSe2S4 octahedra that share corners with twelve CrSeS5 octahedra, edges with two equivalent FeSe2S4 octahedra, and faces with two CrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. Both Fe–Se bond lengths are 2.52 Å. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Fe2+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cr3+ and one Fe2+ atom. In the third S2- site, S2- is bonded to three Cr3+ and one Fe2+ atom to form distorted corner-sharing SCr3Fe trigonal pyramids.},

  doi          = {10.17188/1662510},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662510

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