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Title: Materials Data on KAlGeO4 by Materials Project

Abstract

KAlGeO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.22 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.78 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.79 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.36 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.21 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.16 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bondedmore » to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Al3+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Al3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Al3+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Al3+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-651024
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; KAlGeO4; Al-Ge-K-O
OSTI Identifier:
1281018
DOI:
10.17188/1281018

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KAlGeO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1281018.
Persson, Kristin, & Project, Materials. Materials Data on KAlGeO4 by Materials Project. United States. doi:10.17188/1281018.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on KAlGeO4 by Materials Project". United States. doi:10.17188/1281018. https://www.osti.gov/servlets/purl/1281018. Pub date:Wed Oct 23 00:00:00 EDT 2019
@article{osti_1281018,
title = {Materials Data on KAlGeO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KAlGeO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.22 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.78 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.79 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.36 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.21 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.16 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Al3+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Al3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Al3+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Al3+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Ge4+ atom.},
doi = {10.17188/1281018},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {10}
}

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