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Title: Materials Data on K2NaBP2 by Materials Project

Abstract

K2NaBP2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. Both K–P bond lengths are 3.38 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.34–3.46 Å. Na1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NaP4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.97 Å) Na–P bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent P3- atoms. Both B–P bond lengths are 1.78 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent P3- atoms. Both B–P bond lengths are 1.78 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to one K1+, three equivalent Na1+, and one B3+ atom. In the second P3- site, P3- is bonded in a 2-coordinate geometry to five K1+, onemore » Na1+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-567836
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; K2NaBP2; B-K-Na-P
OSTI Identifier:
1274074
DOI:
https://doi.org/10.17188/1274074

Citation Formats

The Materials Project. Materials Data on K2NaBP2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274074.
The Materials Project. Materials Data on K2NaBP2 by Materials Project. United States. doi:https://doi.org/10.17188/1274074
The Materials Project. 2020. "Materials Data on K2NaBP2 by Materials Project". United States. doi:https://doi.org/10.17188/1274074. https://www.osti.gov/servlets/purl/1274074. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1274074,
title = {Materials Data on K2NaBP2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NaBP2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. Both K–P bond lengths are 3.38 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.34–3.46 Å. Na1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NaP4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.97 Å) Na–P bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent P3- atoms. Both B–P bond lengths are 1.78 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent P3- atoms. Both B–P bond lengths are 1.78 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to one K1+, three equivalent Na1+, and one B3+ atom. In the second P3- site, P3- is bonded in a 2-coordinate geometry to five K1+, one Na1+, and one B3+ atom.},
doi = {10.17188/1274074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}