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Title: Materials Data on KMg30TiO32 by Materials Project

Abstract

KMg30TiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.35 Å) and two longer (2.37 Å) K–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.19 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form amore » mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.17 Å) Ti–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ti3+ atom to form a mixture of edge and corner-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.13 Å) and two longer (2.17 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to one K1+, four equivalent Mg2+, and one Ti3+ atom to form OKMg4Ti octahedra that share corners with six OKMg4Ti octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg4Ti octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Authors:
Publication Date:
Other Number(s):
mp-1098341
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; KMg30TiO32; K-Mg-O-Ti
OSTI Identifier:
1688005
DOI:
https://doi.org/10.17188/1688005

Citation Formats

The Materials Project. Materials Data on KMg30TiO32 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688005.
The Materials Project. Materials Data on KMg30TiO32 by Materials Project. United States. doi:https://doi.org/10.17188/1688005
The Materials Project. 2020. "Materials Data on KMg30TiO32 by Materials Project". United States. doi:https://doi.org/10.17188/1688005. https://www.osti.gov/servlets/purl/1688005. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1688005,
title = {Materials Data on KMg30TiO32 by Materials Project},
author = {The Materials Project},
abstractNote = {KMg30TiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.35 Å) and two longer (2.37 Å) K–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.19 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.17 Å) Ti–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ti3+ atom to form a mixture of edge and corner-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.13 Å) and two longer (2.17 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to one K1+, four equivalent Mg2+, and one Ti3+ atom to form OKMg4Ti octahedra that share corners with six OKMg4Ti octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg4Ti octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1688005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}