DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KPO4 by Materials Project

Abstract

KPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.25 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.00 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.10 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.25 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the third P site, Pmore » is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.« less

Publication Date:
Other Number(s):
mp-1198751
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; KPO4; K-O-P
OSTI Identifier:
1744455
DOI:
https://doi.org/10.17188/1744455

Citation Formats

The Materials Project. Materials Data on KPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744455.
The Materials Project. Materials Data on KPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1744455
The Materials Project. 2020. "Materials Data on KPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1744455. https://www.osti.gov/servlets/purl/1744455. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744455,
title = {Materials Data on KPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.25 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.00 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.10 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.25 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.},
doi = {10.17188/1744455},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}