Materials Data on NaMg14Ti by Materials Project

doi:10.17188/1676110

Title: Materials Data on NaMg14Ti by Materials Project

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Abstract

NaMg14Ti crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with six equivalent NaMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgNa2Mg10 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.22 Å) Na–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 NaMg12 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 3.10–3.25 Å. Both Mg–Ti bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra,more »« less

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-1026483

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; NaMg14Ti; Mg-Na-Ti

OSTI Identifier:: 1676110

DOI:: https://doi.org/10.17188/1676110

Citation Formats


                    The Materials Project. Materials Data on NaMg14Ti by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1676110.

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                    The Materials Project. Materials Data on NaMg14Ti by Materials Project.  United States.  doi:https://doi.org/10.17188/1676110

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                    The Materials Project. 2017.  
"Materials Data on NaMg14Ti by Materials Project".  United States.  doi:https://doi.org/10.17188/1676110.  https://www.osti.gov/servlets/purl/1676110. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1676110,

  title        = {Materials Data on NaMg14Ti by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaMg14Ti crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with six equivalent NaMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgNa2Mg10 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.22 Å) Na–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 NaMg12 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 3.10–3.25 Å. Both Mg–Ti bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. In the third Mg site, Mg is bonded to one Na, ten Mg, and one Ti atom to form distorted MgNaMg10Ti cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, a faceface with one NaMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 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 NaMg12 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 MgNa2Mg10 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra.},

  doi          = {10.17188/1676110},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676110

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