Materials Data on NaCe(PSe3)2 by Materials Project

doi:10.17188/1275184

Title: Materials Data on NaCe(PSe3)2 by Materials Project

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Abstract

NaCe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.12–3.59 Å. Ce3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.06–3.48 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.21 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ce3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the fourth Se2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-569618

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; NaCe(PSe3)2; Ce-Na-P-Se

OSTI Identifier:: 1275184

DOI:: https://doi.org/10.17188/1275184

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                    The Materials Project. Materials Data on NaCe(PSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275184.

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                    The Materials Project. Materials Data on NaCe(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275184

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                    The Materials Project. 2020.  
"Materials Data on NaCe(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275184.  https://www.osti.gov/servlets/purl/1275184. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1275184,

  title        = {Materials Data on NaCe(PSe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.12–3.59 Å. Ce3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.06–3.48 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.21 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ce3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one P4+ atom.},

  doi          = {10.17188/1275184},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275184

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