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Title: Materials Data on K4P4H7(RuO9)2 by Materials Project

Abstract

K4P4H7(RuO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.76–3.15 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. Ru+2.50+ is bonded to five O2- atoms to form RuO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 2.06–2.37 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 RuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent H1+more » sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ru+2.50+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ru+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ru+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ru+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Ru+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722787
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; K4P4H7(RuO9)2; H-K-O-P-Ru
OSTI Identifier:
1287510
DOI:
10.17188/1287510

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K4P4H7(RuO9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287510.
Persson, Kristin, & Project, Materials. Materials Data on K4P4H7(RuO9)2 by Materials Project. United States. doi:10.17188/1287510.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K4P4H7(RuO9)2 by Materials Project". United States. doi:10.17188/1287510. https://www.osti.gov/servlets/purl/1287510. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287510,
title = {Materials Data on K4P4H7(RuO9)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K4P4H7(RuO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.76–3.15 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. Ru+2.50+ is bonded to five O2- atoms to form RuO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 2.06–2.37 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 RuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ru+2.50+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ru+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ru+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ru+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Ru+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.},
doi = {10.17188/1287510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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