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Title: Materials Data on Lu14(InCo)3 by Materials Project

Abstract

Lu14Co3In3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to one Lu, two Co, and two In atoms. The Lu–Lu bond length is 3.51 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Lu–Co bond lengths. There are one shorter (3.42 Å) and one longer (3.43 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 4-coordinate geometry to ten Lu, two equivalent Co, and two equivalent In atoms. There are a spread of Lu–Lu bond distances ranging from 3.30–3.55 Å. Both Lu–Co bond lengths are 3.33 Å. Both Lu–In bond lengths are 3.28 Å. In the third Lu site, Lu is bonded in a distorted linear geometry to four equivalent Lu and two equivalent In atoms. Both Lu–In bond lengths are 3.17 Å. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to one Co and two In atoms. The Lu–Co bond length is 3.26 Å. There are one shorter (3.06 Å) and one longer (3.26 Å) Lu–In bond lengths. In the fifth Lu site, Lu is bondedmore » in a distorted single-bond geometry to one Co and three In atoms. The Lu–Co bond length is 2.57 Å. There are one shorter (3.24 Å) and two longer (3.49 Å) Lu–In bond lengths. In the sixth Lu site, Lu is bonded in a distorted bent 150 degrees geometry to four equivalent Lu, two equivalent Co, and two equivalent In atoms. Both Lu–Co bond lengths are 2.69 Å. Both Lu–In bond lengths are 3.55 Å. In the seventh Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Lu, three equivalent Co, and three In atoms. There are one shorter (2.62 Å) and two longer (2.77 Å) Lu–Co bond lengths. There are one shorter (3.00 Å) and two longer (3.40 Å) Lu–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Lu and one In atom. The Co–In bond length is 2.97 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Lu atoms. There are two inequivalent In sites. In the first In site, In is bonded to ten Lu and two equivalent Co atoms to form a mixture of distorted face and corner-sharing InLu10Co2 cuboctahedra. In the second In site, In is bonded to eleven Lu and one In atom to form a mixture of face and corner-sharing InLu11In cuboctahedra. The In–In bond length is 2.99 Å.« less

Publication Date:
Other Number(s):
mp-567143
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; Lu14(InCo)3; Co-In-Lu
OSTI Identifier:
1273719
DOI:
10.17188/1273719

Citation Formats

The Materials Project. Materials Data on Lu14(InCo)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273719.
The Materials Project. Materials Data on Lu14(InCo)3 by Materials Project. United States. doi:10.17188/1273719.
The Materials Project. 2020. "Materials Data on Lu14(InCo)3 by Materials Project". United States. doi:10.17188/1273719. https://www.osti.gov/servlets/purl/1273719. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1273719,
title = {Materials Data on Lu14(InCo)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu14Co3In3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to one Lu, two Co, and two In atoms. The Lu–Lu bond length is 3.51 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Lu–Co bond lengths. There are one shorter (3.42 Å) and one longer (3.43 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 4-coordinate geometry to ten Lu, two equivalent Co, and two equivalent In atoms. There are a spread of Lu–Lu bond distances ranging from 3.30–3.55 Å. Both Lu–Co bond lengths are 3.33 Å. Both Lu–In bond lengths are 3.28 Å. In the third Lu site, Lu is bonded in a distorted linear geometry to four equivalent Lu and two equivalent In atoms. Both Lu–In bond lengths are 3.17 Å. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to one Co and two In atoms. The Lu–Co bond length is 3.26 Å. There are one shorter (3.06 Å) and one longer (3.26 Å) Lu–In bond lengths. In the fifth Lu site, Lu is bonded in a distorted single-bond geometry to one Co and three In atoms. The Lu–Co bond length is 2.57 Å. There are one shorter (3.24 Å) and two longer (3.49 Å) Lu–In bond lengths. In the sixth Lu site, Lu is bonded in a distorted bent 150 degrees geometry to four equivalent Lu, two equivalent Co, and two equivalent In atoms. Both Lu–Co bond lengths are 2.69 Å. Both Lu–In bond lengths are 3.55 Å. In the seventh Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Lu, three equivalent Co, and three In atoms. There are one shorter (2.62 Å) and two longer (2.77 Å) Lu–Co bond lengths. There are one shorter (3.00 Å) and two longer (3.40 Å) Lu–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Lu and one In atom. The Co–In bond length is 2.97 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Lu atoms. There are two inequivalent In sites. In the first In site, In is bonded to ten Lu and two equivalent Co atoms to form a mixture of distorted face and corner-sharing InLu10Co2 cuboctahedra. In the second In site, In is bonded to eleven Lu and one In atom to form a mixture of face and corner-sharing InLu11In cuboctahedra. The In–In bond length is 2.99 Å.},
doi = {10.17188/1273719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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