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Title: Materials Data on K2PHO4 by Materials Project

Abstract

K2HPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–O bond distances ranging from 2.84–3.11 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.76 Å. There are a spread of K–O bond distances ranging from 2.84–3.37 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.76 Å. There are a spread of K–O bond distances ranging from 2.68–3.00 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.80 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. In themore » sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.85 Å. There are a spread of K–O bond distances ranging from 2.63–2.78 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to two K1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two K1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-733468
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; K2PHO4; H-K-O-P
OSTI Identifier:
1287682
DOI:
10.17188/1287682

Citation Formats

The Materials Project. Materials Data on K2PHO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287682.
The Materials Project. Materials Data on K2PHO4 by Materials Project. United States. doi:10.17188/1287682.
The Materials Project. 2020. "Materials Data on K2PHO4 by Materials Project". United States. doi:10.17188/1287682. https://www.osti.gov/servlets/purl/1287682. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287682,
title = {Materials Data on K2PHO4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2HPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–O bond distances ranging from 2.84–3.11 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.76 Å. There are a spread of K–O bond distances ranging from 2.84–3.37 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.76 Å. There are a spread of K–O bond distances ranging from 2.68–3.00 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.80 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.85 Å. There are a spread of K–O bond distances ranging from 2.63–2.78 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to two K1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two K1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.},
doi = {10.17188/1287682},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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