Materials Data on Mg2Ti by Materials Project

doi:10.17188/1749328

Title: Materials Data on Mg2Ti by Materials Project

Dataset
Other Related Research

Abstract

Mg2Ti is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with seven equivalent TiMg8Ti4 cuboctahedra, edges with eleven MgMg9Ti3 cuboctahedra, faces with seven equivalent TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. There are one shorter (3.19 Å) and two longer (3.20 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to seven Mg and five equivalent Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with five equivalent TiMg8Ti4 cuboctahedra, edges with thirteen MgMg9Ti3 cuboctahedra, faces with eight equivalent TiMg8Ti4 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. There are two shorter (2.96 Å) and one longer (2.98 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.03–3.19 Å. Ti is bonded to eight Mg and four equivalent Ti atoms to form TiMg8Ti4more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1094369

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; Mg2Ti; Mg-Ti

OSTI Identifier:: 1749328

DOI:: https://doi.org/10.17188/1749328

Citation Formats


                    The Materials Project. Materials Data on Mg2Ti by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749328.

Copy to clipboard


                    The Materials Project. Materials Data on Mg2Ti by Materials Project.  United States.  doi:https://doi.org/10.17188/1749328

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Mg2Ti by Materials Project".  United States.  doi:https://doi.org/10.17188/1749328.  https://www.osti.gov/servlets/purl/1749328. Pub date:Mon May 04 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1749328,

  title        = {Materials Data on Mg2Ti by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2Ti is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with seven equivalent TiMg8Ti4 cuboctahedra, edges with eleven MgMg9Ti3 cuboctahedra, faces with seven equivalent TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. There are one shorter (3.19 Å) and two longer (3.20 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to seven Mg and five equivalent Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with five equivalent TiMg8Ti4 cuboctahedra, edges with thirteen MgMg9Ti3 cuboctahedra, faces with eight equivalent TiMg8Ti4 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. There are two shorter (2.96 Å) and one longer (2.98 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.03–3.19 Å. Ti is bonded to eight Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with five equivalent TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg7Ti5 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.96 Å) Ti–Ti bond lengths.},

  doi          = {10.17188/1749328},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1749328

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Mg2Ti by Materials Project

Dataset The Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen equivalent MgMg7Ti5 cuboctahedra, faces with seven equivalent TiMg10Ti2 cuboctahedra, and faces with thirteen equivalent MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.21 Å. Ti is bonded tomore »« less
Materials Data on Mg2Ti by Materials Project

Dataset The Materials Project

Mg2Ti crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. All Mg–Ti bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to eight Mg and fourmore »« less
Materials Data on Mg2Ti by Materials Project

Dataset The Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with seven equivalent TiMg10Ti2 cuboctahedra, edges with eleven equivalent MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.11 Å. There are two shorter (3.03 Å) and four longermore »« less
Materials Data on Mg2Ti by Materials Project

Dataset The Materials Project

Mg2Ti is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve equivalent MgMg7Ti5 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen equivalent MgMg7Ti5 cuboctahedra, faces with eight equivalent TiMg10Ti2 cuboctahedra, and faces with twelve equivalent MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.15 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.18 Å. Ti is bonded tomore »« less
Materials Data on Mg2Ti by Materials Project

Dataset The Materials Project

Mg2Ti is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve equivalent MgMg9Ti3 cuboctahedra, faces with seven equivalent TiMg6Ti6 cuboctahedra, and faces with thirteen equivalent MgMg9Ti3 cuboctahedra. There are six shorter (3.02 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.06 Å. Ti is bonded to six equivalent Mg andmore »« less

Similar Records