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Title: Materials Data on GdTiFe11C by Materials Project

Abstract

GdTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Gd is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Gd–Ti bond length is 3.17 Å. There are a spread of Gd–Fe bond distances ranging from 3.07–3.30 Å. Both Gd–C bond lengths are 2.44 Å. Ti is bonded in a 1-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.34–2.95 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.61 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distancesmore » ranging from 2.43–2.71 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Gd, one Ti, and nine Fe atoms to form distorted FeGd2TiFe9 cuboctahedra that share corners with ten equivalent FeGd2TiFe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with four equivalent FeGd2TiFe9 cuboctahedra, faces with six equivalent FeGd2TiFe9 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.98 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Gd, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with eight equivalent FeGd2TiFe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, and faces with eight equivalent FeGd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 3°.« less

Authors:
Publication Date:
Other Number(s):
mp-1225296
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; GdTiFe11C; C-Fe-Gd-Ti
OSTI Identifier:
1683649
DOI:
https://doi.org/10.17188/1683649

Citation Formats

The Materials Project. Materials Data on GdTiFe11C by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683649.
The Materials Project. Materials Data on GdTiFe11C by Materials Project. United States. doi:https://doi.org/10.17188/1683649
The Materials Project. 2019. "Materials Data on GdTiFe11C by Materials Project". United States. doi:https://doi.org/10.17188/1683649. https://www.osti.gov/servlets/purl/1683649. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1683649,
title = {Materials Data on GdTiFe11C by Materials Project},
author = {The Materials Project},
abstractNote = {GdTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Gd is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Gd–Ti bond length is 3.17 Å. There are a spread of Gd–Fe bond distances ranging from 3.07–3.30 Å. Both Gd–C bond lengths are 2.44 Å. Ti is bonded in a 1-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.34–2.95 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.61 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Gd, one Ti, and nine Fe atoms to form distorted FeGd2TiFe9 cuboctahedra that share corners with ten equivalent FeGd2TiFe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with four equivalent FeGd2TiFe9 cuboctahedra, faces with six equivalent FeGd2TiFe9 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.98 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Gd, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with eight equivalent FeGd2TiFe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, and faces with eight equivalent FeGd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 3°.},
doi = {10.17188/1683649},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}