Materials Data on CeMg14B by Materials Project

doi:10.17188/1672033

Title: Materials Data on CeMg14B by Materials Project

Abstract

Mg14CeB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.40 Å. Both Mg–Ce bond lengths are 3.21 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.33 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.40 Å. Both Mg–Ce bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometrymore »« less

Publication Date:: 2018-05-16

Other Number(s):: mp-1026810

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CeMg14B; B-Ce-Mg

OSTI Identifier:: 1672033

DOI:: https://doi.org/10.17188/1672033

Citation Formats


                    The Materials Project. Materials Data on CeMg14B by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1672033.

Copy to clipboard


                    The Materials Project. Materials Data on CeMg14B by Materials Project.  United States.  doi:https://doi.org/10.17188/1672033

Copy to clipboard


                    The Materials Project. 2018.  
"Materials Data on CeMg14B by Materials Project".  United States.  doi:https://doi.org/10.17188/1672033.  https://www.osti.gov/servlets/purl/1672033. Pub date:Wed May 16 00:00:00 EDT 2018

Copy to clipboard


                    
@article{osti_1672033,

  title        = {Materials Data on CeMg14B by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg14CeB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.40 Å. Both Mg–Ce bond lengths are 3.21 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.33 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.40 Å. Both Mg–Ce bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.33 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are two shorter (3.08 Å) and four longer (3.32 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. The Mg–Ce bond length is 3.28 Å. The Mg–B bond length is 2.92 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. The Mg–Ce bond length is 3.28 Å. The Mg–B bond length is 2.92 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one B atom. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Ce bond length is 3.28 Å. The Mg–B bond length is 2.93 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, and faces with five MgCe2Mg10 cuboctahedra. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.40 Å. Both Mg–Ce bond lengths are 3.21 Å. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, edges with six MgCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. B is bonded in a 6-coordinate geometry to six Mg atoms.},

  doi          = {10.17188/1672033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1672033

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

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
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less
Materials Data on UTeO5 by Materials Project

Dataset The Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Inmore »« less
Materials Data on MnIn2O4 by Materials Project

Dataset The Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture ofmore »« less

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)