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Title: Materials Data on K2Yb2(PO4)3 by Materials Project

Abstract

K2Yb2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three equivalent O atoms. All K–O bond lengths are 3.04 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.11–3.32 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Yb–O bond lengths are 2.30 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.28 Å) Yb–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded inmore » a 2-coordinate geometry to one K, one Yb, and one P atom. In the second O site, O is bonded in a distorted linear geometry to one K, one Yb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Yb, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Yb, and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1211880
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; K2Yb2(PO4)3; K-O-P-Yb
OSTI Identifier:
1711642
DOI:
https://doi.org/10.17188/1711642

Citation Formats

The Materials Project. Materials Data on K2Yb2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711642.
The Materials Project. Materials Data on K2Yb2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1711642
The Materials Project. 2020. "Materials Data on K2Yb2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1711642. https://www.osti.gov/servlets/purl/1711642. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711642,
title = {Materials Data on K2Yb2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Yb2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three equivalent O atoms. All K–O bond lengths are 3.04 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.11–3.32 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Yb–O bond lengths are 2.30 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.28 Å) Yb–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one P atom. In the second O site, O is bonded in a distorted linear geometry to one K, one Yb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Yb, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Yb, and one P atom.},
doi = {10.17188/1711642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}