Materials Data on CaMg3 by Materials Project

doi:10.17188/1664021

Title: Materials Data on CaMg3 by Materials Project

Dataset
Other Related Research

Abstract

Mg3Ca is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.41 Å. All Ca–Mg bond lengths are 3.49 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.41 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteenmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1039117

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; CaMg3; Ca-Mg

OSTI Identifier:: 1664021

DOI:: https://doi.org/10.17188/1664021

Citation Formats


                    The Materials Project. Materials Data on CaMg3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664021.

Copy to clipboard


                    The Materials Project. Materials Data on CaMg3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664021

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaMg3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664021.  https://www.osti.gov/servlets/purl/1664021. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1664021,

  title        = {Materials Data on CaMg3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3Ca is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.41 Å. All Ca–Mg bond lengths are 3.49 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.41 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.41 Å.},

  doi          = {10.17188/1664021},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1664021

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CaMg3(CO3)4 by Materials Project

Dataset The Materials Project

CaMg3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Mg–O bond lengths. There are two inequivalent C4+ sites. Inmore »« less
Materials Data on CaMg3(CO)6 by Materials Project

Dataset The Materials Project

(Mg)3Ca(CO)2(C)2(CO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one calcium,methanolate molecule; two carbon dioxide molecules; three magnesium molecules; and two methane molecules.
Materials Data on CaMg3 by Materials Project

Dataset The Materials Project

Mg3Ca crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Mg atoms to form CaCa2Mg10 cuboctahedra that share corners with four equivalent MgCa4Mg8 cuboctahedra, corners with fourteen equivalent CaCa2Mg10 cuboctahedra, edges with two equivalent CaCa2Mg10 cuboctahedra, edges with sixteen MgCa4Mg8 cuboctahedra, faces with two equivalent CaCa2Mg10 cuboctahedra, and faces with eighteen MgCa4Mg8 cuboctahedra. Both Ca–Ca bond lengths are 3.37 Å. There are a spread of Ca–Mg bond distances ranging from 3.34–3.41 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalentmore »« less
Materials Data on CaMg3 by Materials Project

Dataset The Materials Project

Mg3Ca crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Mg atoms to form a mixture of face and corner-sharing CaMg12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.41 Å) Ca–Mg bond lengths. Mg is bonded in a 12-coordinate geometry to four equivalent Ca and six equivalent Mg atoms. There are two shorter (3.28 Å) and four longer (3.29 Å) Mg–Mg bond lengths.
Materials Data on CaMg3 by Materials Project

Dataset The Materials Project

Mg3Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten Mg atoms. There are eight shorter (3.25 Å) and two longer (3.49 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.25 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Mg atoms.

Similar Records