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Title: Materials Data on K2Na2Sb2H6O3F10 by Materials Project

Abstract

K2Na2Sb2H2OF10(H2O)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four water molecules and one K2Na2Sb2H2OF10 framework. In the K2Na2Sb2H2OF10 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.09 Å. Na1+ is bonded to one O2- and five F1- atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra and corners with five equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 17°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.26–2.41 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Sb–F bond distances ranging from 2.03–2.17 Å. There are two 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 0.99 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. O2-more » is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-698134
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2Na2Sb2H6O3F10; F-H-K-Na-O-Sb
OSTI Identifier:
1285291
DOI:
https://doi.org/10.17188/1285291

Citation Formats

The Materials Project. Materials Data on K2Na2Sb2H6O3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285291.
The Materials Project. Materials Data on K2Na2Sb2H6O3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1285291
The Materials Project. 2020. "Materials Data on K2Na2Sb2H6O3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1285291. https://www.osti.gov/servlets/purl/1285291. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285291,
title = {Materials Data on K2Na2Sb2H6O3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Na2Sb2H2OF10(H2O)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four water molecules and one K2Na2Sb2H2OF10 framework. In the K2Na2Sb2H2OF10 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.09 Å. Na1+ is bonded to one O2- and five F1- atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra and corners with five equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 17°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.26–2.41 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Sb–F bond distances ranging from 2.03–2.17 Å. There are two 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 0.99 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. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom.},
doi = {10.17188/1285291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}