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Title: Materials Data on CaMg14AlO16 by Materials Project

Abstract

CaMg14AlO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 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 (2.18 Å) and four longer (2.29 Å) Ca–O bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 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 2.03–2.34 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 Å. In the third Mg site, Mg is bonded tomore » six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are two shorter (2.14 Å) and four longer (2.18 Å) Mg–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 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 (1.98 Å) and two longer (2.18 Å) Al–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.19 Å) and one longer (2.34 Å) O–Mg bond lengths. In the second O site, O is bonded to one Ca and five Mg atoms to form OCaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.18 Å. In the third O site, O is bonded to one Ca and five Mg atoms to form OCaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.18 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Ca and four Mg atoms to form OCa2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O site, O is bonded to one Ca and five Mg atoms to form a mixture of corner and edge-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 2.03 Å. In the tenth O site, O is bonded to one Ca and five Mg atoms to form a mixture of corner and edge-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.03 Å) and two longer (2.18 Å) O–Mg bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1036644
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; CaMg14AlO16; Al-Ca-Mg-O
OSTI Identifier:
1741904
DOI:
https://doi.org/10.17188/1741904

Citation Formats

The Materials Project. Materials Data on CaMg14AlO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741904.
The Materials Project. Materials Data on CaMg14AlO16 by Materials Project. United States. doi:https://doi.org/10.17188/1741904
The Materials Project. 2020. "Materials Data on CaMg14AlO16 by Materials Project". United States. doi:https://doi.org/10.17188/1741904. https://www.osti.gov/servlets/purl/1741904. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1741904,
title = {Materials Data on CaMg14AlO16 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg14AlO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 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 (2.18 Å) and four longer (2.29 Å) Ca–O bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 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 2.03–2.34 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are two shorter (2.14 Å) and four longer (2.18 Å) Mg–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 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 (1.98 Å) and two longer (2.18 Å) Al–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.19 Å) and one longer (2.34 Å) O–Mg bond lengths. In the second O site, O is bonded to one Ca and five Mg atoms to form OCaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.18 Å. In the third O site, O is bonded to one Ca and five Mg atoms to form OCaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.18 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Ca and four Mg atoms to form OCa2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O site, O is bonded to one Ca and five Mg atoms to form a mixture of corner and edge-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 2.03 Å. In the tenth O site, O is bonded to one Ca and five Mg atoms to form a mixture of corner and edge-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.03 Å) and two longer (2.18 Å) O–Mg bond lengths.},
doi = {10.17188/1741904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}