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Title: Materials Data on KGd(PO3)4 by Materials Project

Abstract

KGd(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.16 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.55 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » 2-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554526
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KGd(PO3)4; Gd-K-O-P
OSTI Identifier:
1267937
DOI:
10.17188/1267937

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KGd(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267937.
Persson, Kristin, & Project, Materials. Materials Data on KGd(PO3)4 by Materials Project. United States. doi:10.17188/1267937.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KGd(PO3)4 by Materials Project". United States. doi:10.17188/1267937. https://www.osti.gov/servlets/purl/1267937. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1267937,
title = {Materials Data on KGd(PO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KGd(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.16 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.55 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom.},
doi = {10.17188/1267937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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