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Title: Materials Data on K3PSe4 by Materials Project

Abstract

K3PSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.67 Å. In the second K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with five equivalent PSe4 tetrahedra, edges with two equivalent KSe7 pentagonal bipyramids, and an edgeedge with one PSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.36–3.85 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with five equivalent KSe7 pentagonal bipyramids and an edgeedge with one KSe7 pentagonal bipyramid. There are three shorter (2.23 Å) and one longer (2.25 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one P5+ atom to form edge-sharing SeK5P octahedra. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one P5+ atom. In the third Se2- site, Se2- is bondedmore » in a 1-coordinate geometry to five K1+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-31313
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; K3PSe4; K-P-Se
OSTI Identifier:
1205584
DOI:
https://doi.org/10.17188/1205584

Citation Formats

The Materials Project. Materials Data on K3PSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205584.
The Materials Project. Materials Data on K3PSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1205584
The Materials Project. 2020. "Materials Data on K3PSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1205584. https://www.osti.gov/servlets/purl/1205584. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1205584,
title = {Materials Data on K3PSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {K3PSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.67 Å. In the second K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with five equivalent PSe4 tetrahedra, edges with two equivalent KSe7 pentagonal bipyramids, and an edgeedge with one PSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.36–3.85 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with five equivalent KSe7 pentagonal bipyramids and an edgeedge with one KSe7 pentagonal bipyramid. There are three shorter (2.23 Å) and one longer (2.25 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one P5+ atom to form edge-sharing SeK5P octahedra. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom.},
doi = {10.17188/1205584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}