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Title: Materials Data on KAl2P2H8O12F by Materials Project

Abstract

KAl2P2H8O12F crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one KAl2P2H8O12F sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.30 Å. Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share a cornercorner with one AlO5F octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. The Al–F bond length is 1.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO5F octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+more » is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698033
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; KAl2P2H8O12F; Al-F-H-K-O-P
OSTI Identifier:
1285278
DOI:
10.17188/1285278

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KAl2P2H8O12F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285278.
Persson, Kristin, & Project, Materials. Materials Data on KAl2P2H8O12F by Materials Project. United States. doi:10.17188/1285278.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KAl2P2H8O12F by Materials Project". United States. doi:10.17188/1285278. https://www.osti.gov/servlets/purl/1285278. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285278,
title = {Materials Data on KAl2P2H8O12F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KAl2P2H8O12F crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one KAl2P2H8O12F sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.30 Å. Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share a cornercorner with one AlO5F octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. The Al–F bond length is 1.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO5F octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1285278},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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