Materials Data on SmAl3(BO3)4 by Materials Project

doi:10.17188/1653038

Title: Materials Data on SmAl3(BO3)4 by Materials Project

Dataset
Other Related Research

Abstract

SmAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 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 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one B3+ atom. In the second O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1208886

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; SmAl3(BO3)4; Al-B-O-Sm

OSTI Identifier:: 1653038

DOI:: https://doi.org/10.17188/1653038

Citation Formats


                    The Materials Project. Materials Data on SmAl3(BO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1653038.

Copy to clipboard


                    The Materials Project. Materials Data on SmAl3(BO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653038

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on SmAl3(BO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653038.  https://www.osti.gov/servlets/purl/1653038. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1653038,

  title        = {Materials Data on SmAl3(BO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 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 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.},

  doi          = {10.17188/1653038},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1653038

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on SmAl3(BO3)4 by Materials Project

Dataset The Materials Project

SmAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.38 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+more »« less
Materials Data on SmAl3(PbO4)2 by Materials Project

Dataset The Materials Project

SmAl3(PbO4)2 is Esseneite-like structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form SmO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.32 Å) and six longer (2.59 Å) Sm–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent SmO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shortermore »« less
Materials Data on SmAl3 by Materials Project

Dataset The Materials Project

Al3Sm crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Al atoms to form a mixture of distorted face and corner-sharing SmAl12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.22 Å) Sm–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Sm and six equivalent Al atoms. There are two shorter (2.76 Å) and four longer (2.81 Å) Al–Al bond lengths.
Materials Data on LaFe3(BO3)4 (SG:155) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on TbFe3(BO3)4 by Materials Project

Dataset The Materials Project

TbFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Tb–O bond lengths are 2.37 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TbO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent B3+ sites. In the firstmore »« less

Similar Records