Materials Data on La(SmB8)3 by Materials Project

doi:10.17188/1695344

Title: Materials Data on La(SmB8)3 by Materials Project

Dataset
Other Related Research

Abstract

La(SmB8)3 is Calcium hexaboride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are a spread of Sm–B bond distances ranging from 3.01–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are twelve shorter (3.01 Å) and twelve longer (3.05 Å) Sm–B bond lengths. La3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are a spread of La–B bond distances ranging from 3.01–3.05 Å. There are five inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.75 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. All B–B bond lengths are 1.75 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four Sm3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1223255

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; La(SmB8)3; B-La-Sm

OSTI Identifier:: 1695344

DOI:: https://doi.org/10.17188/1695344

Citation Formats


                    The Materials Project. Materials Data on La(SmB8)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695344.

Copy to clipboard


                    The Materials Project. Materials Data on La(SmB8)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695344

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on La(SmB8)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695344.  https://www.osti.gov/servlets/purl/1695344. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1695344,

  title        = {Materials Data on La(SmB8)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La(SmB8)3 is Calcium hexaboride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are a spread of Sm–B bond distances ranging from 3.01–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are twelve shorter (3.01 Å) and twelve longer (3.05 Å) Sm–B bond lengths. La3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are a spread of La–B bond distances ranging from 3.01–3.05 Å. There are five inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.75 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. All B–B bond lengths are 1.75 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four Sm3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å. In the fourth B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. The B–B bond length is 1.65 Å. In the fifth B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent La3+, and five B+0.50- atoms. The B–B bond length is 1.66 Å.},

  doi          = {10.17188/1695344},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1695344

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on La(SbO3)3 by Materials Project

Dataset The Materials Project

La(SbO3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra.more »« less
Materials Data on La(C2N3)3 by Materials Project

Dataset The Materials Project

La(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.57–3.03 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bondmore »« less
Materials Data on La(BO2)3 by Materials Project

Dataset The Materials Project

LaB3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å.more »« less
Materials Data on La(NO2)3 by Materials Project

Dataset The Materials Project

La(NO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.56–2.66 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one N3+ atom. In the second O2- site, O2- is bonded in amore »« less
Materials Data on La(AuF4)3 by Materials Project

Dataset The Materials Project

La(AuF4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.43 Å) and six longer (2.49 Å) La–F bond lengths. Au3+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one La3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to onemore »« less

Similar Records