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Title: Materials Data on Gd4B3C4 by Materials Project

Abstract

Gd4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.58–2.70 Å. In the second Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.30–2.59 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.48 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second C+3.75- site, C+3.75-more » is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedral tilt angles are 10°.« less

Authors:
Publication Date:
Other Number(s):
mp-29821
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; Gd4B3C4; B-C-Gd
OSTI Identifier:
1204273
DOI:
https://doi.org/10.17188/1204273

Citation Formats

The Materials Project. Materials Data on Gd4B3C4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204273.
The Materials Project. Materials Data on Gd4B3C4 by Materials Project. United States. doi:https://doi.org/10.17188/1204273
The Materials Project. 2020. "Materials Data on Gd4B3C4 by Materials Project". United States. doi:https://doi.org/10.17188/1204273. https://www.osti.gov/servlets/purl/1204273. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1204273,
title = {Materials Data on Gd4B3C4 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.58–2.70 Å. In the second Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.30–2.59 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.48 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second C+3.75- site, C+3.75- is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedral tilt angles are 10°.},
doi = {10.17188/1204273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}