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Title: Materials Data on Y3Ni4B4C3 by Materials Project

Abstract

Y3Ni4B4C3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C+3.67- atoms. All Y–C bond lengths are 2.54 Å. In the second Y3+ site, Y3+ is bonded to five C+3.67- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are one shorter (2.42 Å) and four longer (2.54 Å) Y–C bond lengths. In the third Y3+ site, Y3+ is bonded to five C+3.67- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are one shorter (2.41 Å) and four longer (2.54 Å) Y–C bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.10 Å) Ni–B bond lengths. In the second Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share cornersmore » with four CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.09 Å) Ni–B bond lengths. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. In the second B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.50 Å. In the third B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. In the fourth B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded to five Y3+ and one B+1.50- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight CY5B octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C+3.67- site, C+3.67- is bonded to four equivalent Y3+ and two B+1.50- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C+3.67- site, C+3.67- is bonded to five Y3+ and one B+1.50- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight CY5B octahedra. The corner-sharing octahedral tilt angles are 3°.« less

Publication Date:
Other Number(s):
mp-567692
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; Y3Ni4B4C3; B-C-Ni-Y
OSTI Identifier:
1273993
DOI:
10.17188/1273993

Citation Formats

The Materials Project. Materials Data on Y3Ni4B4C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273993.
The Materials Project. Materials Data on Y3Ni4B4C3 by Materials Project. United States. doi:10.17188/1273993.
The Materials Project. 2020. "Materials Data on Y3Ni4B4C3 by Materials Project". United States. doi:10.17188/1273993. https://www.osti.gov/servlets/purl/1273993. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1273993,
title = {Materials Data on Y3Ni4B4C3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3Ni4B4C3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C+3.67- atoms. All Y–C bond lengths are 2.54 Å. In the second Y3+ site, Y3+ is bonded to five C+3.67- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are one shorter (2.42 Å) and four longer (2.54 Å) Y–C bond lengths. In the third Y3+ site, Y3+ is bonded to five C+3.67- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are one shorter (2.41 Å) and four longer (2.54 Å) Y–C bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.10 Å) Ni–B bond lengths. In the second Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.09 Å) Ni–B bond lengths. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. In the second B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.50 Å. In the third B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. In the fourth B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded to five Y3+ and one B+1.50- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight CY5B octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C+3.67- site, C+3.67- is bonded to four equivalent Y3+ and two B+1.50- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C+3.67- site, C+3.67- is bonded to five Y3+ and one B+1.50- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight CY5B octahedra. The corner-sharing octahedral tilt angles are 3°.},
doi = {10.17188/1273993},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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