Materials Data on NaEr(PS3)2 by Materials Project

doi:10.17188/1188744

Title: Materials Data on NaEr(PS3)2 by Materials Project

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Abstract

NaEr(PS3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.16 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–3.14 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P4+ atom. In the fourth S2- site, S2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-12384

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; NaEr(PS3)2; Er-Na-P-S

OSTI Identifier:: 1188744

DOI:: https://doi.org/10.17188/1188744

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                    The Materials Project. Materials Data on NaEr(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188744.

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                    The Materials Project. Materials Data on NaEr(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188744

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                    The Materials Project. 2020.  
"Materials Data on NaEr(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188744.  https://www.osti.gov/servlets/purl/1188744. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1188744,

  title        = {Materials Data on NaEr(PS3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaEr(PS3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.16 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–3.14 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Er3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom.},

  doi          = {10.17188/1188744},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188744

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