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Title: Materials Data on KMn2P2HO9 by Materials Project

Abstract

KMn2O(PO4)(HPO4) crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.34 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms tomore » form PO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mn3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1193430
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; KMn2P2HO9; H-K-Mn-O-P
OSTI Identifier:
1727484
DOI:
https://doi.org/10.17188/1727484

Citation Formats

The Materials Project. Materials Data on KMn2P2HO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727484.
The Materials Project. Materials Data on KMn2P2HO9 by Materials Project. United States. doi:https://doi.org/10.17188/1727484
The Materials Project. 2019. "Materials Data on KMn2P2HO9 by Materials Project". United States. doi:https://doi.org/10.17188/1727484. https://www.osti.gov/servlets/purl/1727484. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1727484,
title = {Materials Data on KMn2P2HO9 by Materials Project},
author = {The Materials Project},
abstractNote = {KMn2O(PO4)(HPO4) crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.34 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mn3+, and one P5+ atom.},
doi = {10.17188/1727484},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}