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Title: Materials Data on KErP2O9 by Materials Project

Abstract

KErP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.71–3.22 Å. Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.56 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ErO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ErO7 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 nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Er, and one P atom. In the second O site, O is bonded in amore » 3-coordinate geometry to one K, one Er, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one K and one O atom. The O–O bond length is 2.02 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Er, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms.« less

Publication Date:
Other Number(s):
mp-1203958
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; KErP2O9; Er-K-O-P
OSTI Identifier:
1685772
DOI:
https://doi.org/10.17188/1685772

Citation Formats

The Materials Project. Materials Data on KErP2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685772.
The Materials Project. Materials Data on KErP2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1685772
The Materials Project. 2020. "Materials Data on KErP2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1685772. https://www.osti.gov/servlets/purl/1685772. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685772,
title = {Materials Data on KErP2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {KErP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.71–3.22 Å. Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.56 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ErO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ErO7 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 nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Er, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one K and one O atom. The O–O bond length is 2.02 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Er, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms.},
doi = {10.17188/1685772},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}