Materials Data on Mg3Ti by Materials Project

doi:10.17188/1695949

Title: Materials Data on Mg3Ti by Materials Project

Dataset
Other Related Research

Abstract

Mg3Ti is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Ti atoms. All Mg–Mg bond lengths are 2.99 Å. All Mg–Ti bond lengths are 3.45 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ti atoms. All Mg–Ti bond lengths are 2.99 Å. Ti is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1094358

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; Mg3Ti; Mg-Ti

OSTI Identifier:: 1695949

DOI:: https://doi.org/10.17188/1695949

Citation Formats


                    The Materials Project. Materials Data on Mg3Ti by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695949.

Copy to clipboard


                    The Materials Project. Materials Data on Mg3Ti by Materials Project.  United States.  doi:https://doi.org/10.17188/1695949

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Mg3Ti by Materials Project".  United States.  doi:https://doi.org/10.17188/1695949.  https://www.osti.gov/servlets/purl/1695949. Pub date:Mon May 04 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1695949,

  title        = {Materials Data on Mg3Ti by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3Ti is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Ti atoms. All Mg–Mg bond lengths are 2.99 Å. All Mg–Ti bond lengths are 3.45 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ti atoms. All Mg–Ti bond lengths are 2.99 Å. Ti is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.},

  doi          = {10.17188/1695949},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1695949

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Mg3Ti by Materials Project

Dataset The Materials Project

Mg3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent MgMg8Ti4 cuboctahedra, corners with eight equivalent TiMg12 cuboctahedra, edges with twenty-four MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Ti bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to eight Mgmore »« less
Materials Data on Mg3Ti(BO4)2 by Materials Project

Dataset The Materials Project

Mg3TiB2O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share amore »« less
Materials Data on Mg3Ti by Materials Project

Dataset The Materials Project

Mg3Ti is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two 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 four equivalent TiMg10Ti2 cuboctahedra, corners with fourteen equivalent MgMg8Ti4 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen 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 3.07–3.12 Å. There are two shorter (3.11 Å) and two longermore »« less
Materials Data on Mg3Ti by Materials Project

Dataset The Materials Project

Mg3Ti is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. There are a spread of Mg–Ti bond distancesmore »« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less

Similar Records