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Title: Materials Data on K6Al4Si6BH4ClO24 by Materials Project

Abstract

K6Al4BSi6H4O24Cl crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.14 Å. The K–Cl bond length is 3.28 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one Cl1- atom. The K–H bond length is 2.85 Å. There are a spread of K–O bond distances ranging from 2.78–3.19 Å. The K–Cl bond length is 3.15 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67more » Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one B3+, and one H1+ atom. Cl1- is bonded in a distorted octahedral geometry to six K1+ atoms.« less

Publication Date:
Other Number(s):
mp-1199737
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; K6Al4Si6BH4ClO24; Al-B-Cl-H-K-O-Si
OSTI Identifier:
1745963
DOI:
https://doi.org/10.17188/1745963

Citation Formats

The Materials Project. Materials Data on K6Al4Si6BH4ClO24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745963.
The Materials Project. Materials Data on K6Al4Si6BH4ClO24 by Materials Project. United States. doi:https://doi.org/10.17188/1745963
The Materials Project. 2020. "Materials Data on K6Al4Si6BH4ClO24 by Materials Project". United States. doi:https://doi.org/10.17188/1745963. https://www.osti.gov/servlets/purl/1745963. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1745963,
title = {Materials Data on K6Al4Si6BH4ClO24 by Materials Project},
author = {The Materials Project},
abstractNote = {K6Al4BSi6H4O24Cl crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.14 Å. The K–Cl bond length is 3.28 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one Cl1- atom. The K–H bond length is 2.85 Å. There are a spread of K–O bond distances ranging from 2.78–3.19 Å. The K–Cl bond length is 3.15 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one B3+, and one H1+ atom. Cl1- is bonded in a distorted octahedral geometry to six K1+ atoms.},
doi = {10.17188/1745963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}