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Title: Materials Data on RbMg14Ti by Materials Project

Abstract

RbMg14Ti crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgRb2Mg10 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgRb2Mg10 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.41 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.33 Å. Both Mg–Ti bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form distorted MgRb2Mg10 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent RbMg12 cuboctahedra, edges with sixteen MgRb2Mg10 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra,more » and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.40 Å. In the third Mg site, Mg is bonded to one Rb, ten Mg, and one Ti atom to form distorted MgRbMg10Ti cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent RbMg12 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, a faceface with one RbMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.33 Å. The Mg–Ti bond length is 3.09 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with three equivalent RbMg12 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgRb2Mg10 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1026502
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; RbMg14Ti; Mg-Rb-Ti
OSTI Identifier:
1653026
DOI:
https://doi.org/10.17188/1653026

Citation Formats

The Materials Project. Materials Data on RbMg14Ti by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1653026.
The Materials Project. Materials Data on RbMg14Ti by Materials Project. United States. doi:https://doi.org/10.17188/1653026
The Materials Project. 2017. "Materials Data on RbMg14Ti by Materials Project". United States. doi:https://doi.org/10.17188/1653026. https://www.osti.gov/servlets/purl/1653026. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1653026,
title = {Materials Data on RbMg14Ti by Materials Project},
author = {The Materials Project},
abstractNote = {RbMg14Ti crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgRb2Mg10 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgRb2Mg10 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.41 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.33 Å. Both Mg–Ti bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form distorted MgRb2Mg10 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent RbMg12 cuboctahedra, edges with sixteen MgRb2Mg10 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.40 Å. In the third Mg site, Mg is bonded to one Rb, ten Mg, and one Ti atom to form distorted MgRbMg10Ti cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent RbMg12 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, a faceface with one RbMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.33 Å. The Mg–Ti bond length is 3.09 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with three equivalent RbMg12 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgRb2Mg10 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra.},
doi = {10.17188/1653026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}