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Title: Materials Data on KGdP2H4O9 by Materials Project

Abstract

KGdP2(HO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KGdP2(HO4)2 framework. In the KGdP2(HO4)2 framework, K1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.81 Å. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.31–2.50 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 three equivalent GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 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 GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2-more » atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-24277
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; KGdP2H4O9; Gd-H-K-O-P
OSTI Identifier:
1200006
DOI:
https://doi.org/10.17188/1200006

Citation Formats

The Materials Project. Materials Data on KGdP2H4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200006.
The Materials Project. Materials Data on KGdP2H4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1200006
The Materials Project. 2020. "Materials Data on KGdP2H4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1200006. https://www.osti.gov/servlets/purl/1200006. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1200006,
title = {Materials Data on KGdP2H4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {KGdP2(HO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KGdP2(HO4)2 framework. In the KGdP2(HO4)2 framework, K1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.81 Å. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.31–2.50 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 three equivalent GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 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 GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one P5+ atom.},
doi = {10.17188/1200006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}