Materials Data on K3Sm(PO4)2 by Materials Project

doi:10.17188/1192835

Title: Materials Data on K3Sm(PO4)2 by Materials Project

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Abstract

K3Sm(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.33 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids and an edgeedge with one SmO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-18019

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; K3Sm(PO4)2; K-O-P-Sm

OSTI Identifier:: 1192835

DOI:: https://doi.org/10.17188/1192835

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                    The Materials Project. Materials Data on K3Sm(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192835.

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                    The Materials Project. Materials Data on K3Sm(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192835

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                    The Materials Project. 2020.  
"Materials Data on K3Sm(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192835.  https://www.osti.gov/servlets/purl/1192835. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1192835,

  title        = {Materials Data on K3Sm(PO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Sm(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.33 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids and an edgeedge with one SmO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SmO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Sm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sm3+, and one P5+ atom.},

  doi          = {10.17188/1192835},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192835

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