Materials Data on K2SmPCO7 by Materials Project

doi:10.17188/1301508

Title: Materials Data on K2SmPCO7 by Materials Project

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Abstract

K2SmCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.37 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Sm3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sm3+,more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-772845

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; K2SmPCO7; C-K-O-P-Sm

OSTI Identifier:: 1301508

DOI:: https://doi.org/10.17188/1301508

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                    The Materials Project. Materials Data on K2SmPCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301508.

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                    The Materials Project. Materials Data on K2SmPCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301508

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                    The Materials Project. 2020.  
"Materials Data on K2SmPCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301508.  https://www.osti.gov/servlets/purl/1301508. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1301508,

  title        = {Materials Data on K2SmPCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2SmCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.37 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Sm3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sm3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sm3+, and one P5+ atom.},

  doi          = {10.17188/1301508},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301508

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