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Title: Materials Data on KMg3Al(SiO4)3 by Materials Project

Abstract

KMg3Al(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.02–3.34 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.24 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedramore » and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There is three shorter (1.74 Å) and one longer (1.77 Å) Al–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the ninth O site, O is bonded in a distorted tetrahedral geometry to three Mg and one Al atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223539
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; KMg3Al(SiO4)3; Al-K-Mg-O-Si
OSTI Identifier:
1691248
DOI:
https://doi.org/10.17188/1691248

Citation Formats

The Materials Project. Materials Data on KMg3Al(SiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691248.
The Materials Project. Materials Data on KMg3Al(SiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1691248
The Materials Project. 2020. "Materials Data on KMg3Al(SiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1691248. https://www.osti.gov/servlets/purl/1691248. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1691248,
title = {Materials Data on KMg3Al(SiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KMg3Al(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.02–3.34 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.24 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There is three shorter (1.74 Å) and one longer (1.77 Å) Al–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the ninth O site, O is bonded in a distorted tetrahedral geometry to three Mg and one Al atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.},
doi = {10.17188/1691248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}