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Title: Materials Data on Dy2(Ni5B2)3 by Materials Project

Abstract

Dy2(Ni5B2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Ni and four B atoms. There are a spread of Dy–Ni bond distances ranging from 2.66–3.14 Å. There are a spread of Dy–B bond distances ranging from 2.83–2.93 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to sixteen Ni and four B atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.15 Å. There are a spread of Dy–B bond distances ranging from 2.83–3.10 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to fifteen Ni and five B atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.19 Å. There are a spread of Dy–B bond distances ranging from 2.70–3.09 Å. There are twenty-three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to two equivalent Dy and four B atoms. There are two shorter (2.06 Å) and two longer (2.27 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a 4-coordinatemore » geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.17 Å. In the third Ni site, Ni is bonded in a distorted water-like geometry to two Dy and two B atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to two equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.00–2.08 Å. In the fifth Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to one Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.27 Å. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.11 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent B atoms. There are one shorter (2.04 Å) and one longer (2.06 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 2-coordinate geometry to two Dy and two B atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Ni–B bond lengths. In the ninth Ni site, Ni is bonded in a 5-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.32 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.37 Å. In the eleventh Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.11–2.26 Å. In the twelfth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Dy and two B atoms. There are one shorter (2.05 Å) and one longer (2.21 Å) Ni–B bond lengths. In the thirteenth Ni site, Ni is bonded in a 1-coordinate geometry to two Dy and one B atom. The Ni–B bond length is 2.01 Å. In the fourteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.24 Å. In the fifteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Ni–B bond lengths. In the sixteenth Ni site, Ni is bonded in a 2-coordinate geometry to one Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.30 Å. In the seventeenth Ni site, Ni is bonded in a 5-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.17 Å. In the eighteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.11 Å. In the nineteenth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Dy and two B atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Ni–B bond lengths. In the twentieth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.06 Å. In the twenty-first Ni site, Ni is bonded in a 3-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.14 Å. In the twenty-second Ni site, Ni is bonded in a distorted L-shaped geometry to three Dy and two equivalent B atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Ni–B bond lengths. In the twenty-third Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–1.99 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to eight Ni and one B atom. The B–B bond length is 1.80 Å. In the second B site, B is bonded in a 9-coordinate geometry to eight Ni and one B atom. In the third B site, B is bonded in a 7-coordinate geometry to two Dy and seven Ni atoms. In the fourth B site, B is bonded in a 7-coordinate geometry to two Dy and seven Ni atoms. In the fifth B site, B is bonded in a 7-coordinate geometry to two equivalent Dy and seven Ni atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to two Dy and seven Ni atoms. In the seventh B site, B is bonded in a 8-coordinate geometry to one Dy and seven Ni atoms. In the eighth B site, B is bonded in a 7-coordinate geometry to two equivalent Dy and six Ni atoms. In the ninth B site, B is bonded in a 7-coordinate geometry to two equivalent Dy and seven Ni atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197985
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; Dy2(Ni5B2)3; B-Dy-Ni
OSTI Identifier:
1732968
DOI:
https://doi.org/10.17188/1732968

Citation Formats

The Materials Project. Materials Data on Dy2(Ni5B2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732968.
The Materials Project. Materials Data on Dy2(Ni5B2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1732968
The Materials Project. 2019. "Materials Data on Dy2(Ni5B2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1732968. https://www.osti.gov/servlets/purl/1732968. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732968,
title = {Materials Data on Dy2(Ni5B2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy2(Ni5B2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Ni and four B atoms. There are a spread of Dy–Ni bond distances ranging from 2.66–3.14 Å. There are a spread of Dy–B bond distances ranging from 2.83–2.93 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to sixteen Ni and four B atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.15 Å. There are a spread of Dy–B bond distances ranging from 2.83–3.10 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to fifteen Ni and five B atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.19 Å. There are a spread of Dy–B bond distances ranging from 2.70–3.09 Å. There are twenty-three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to two equivalent Dy and four B atoms. There are two shorter (2.06 Å) and two longer (2.27 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.17 Å. In the third Ni site, Ni is bonded in a distorted water-like geometry to two Dy and two B atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to two equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.00–2.08 Å. In the fifth Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to one Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.27 Å. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.11 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent B atoms. There are one shorter (2.04 Å) and one longer (2.06 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 2-coordinate geometry to two Dy and two B atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Ni–B bond lengths. In the ninth Ni site, Ni is bonded in a 5-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.32 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.37 Å. In the eleventh Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.11–2.26 Å. In the twelfth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Dy and two B atoms. There are one shorter (2.05 Å) and one longer (2.21 Å) Ni–B bond lengths. In the thirteenth Ni site, Ni is bonded in a 1-coordinate geometry to two Dy and one B atom. The Ni–B bond length is 2.01 Å. In the fourteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.24 Å. In the fifteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Ni–B bond lengths. In the sixteenth Ni site, Ni is bonded in a 2-coordinate geometry to one Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.30 Å. In the seventeenth Ni site, Ni is bonded in a 5-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.17 Å. In the eighteenth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.11 Å. In the nineteenth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Dy and two B atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Ni–B bond lengths. In the twentieth Ni site, Ni is bonded in a 3-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.06 Å. In the twenty-first Ni site, Ni is bonded in a 3-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.14 Å. In the twenty-second Ni site, Ni is bonded in a distorted L-shaped geometry to three Dy and two equivalent B atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Ni–B bond lengths. In the twenty-third Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–1.99 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to eight Ni and one B atom. The B–B bond length is 1.80 Å. In the second B site, B is bonded in a 9-coordinate geometry to eight Ni and one B atom. In the third B site, B is bonded in a 7-coordinate geometry to two Dy and seven Ni atoms. In the fourth B site, B is bonded in a 7-coordinate geometry to two Dy and seven Ni atoms. In the fifth B site, B is bonded in a 7-coordinate geometry to two equivalent Dy and seven Ni atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to two Dy and seven Ni atoms. In the seventh B site, B is bonded in a 8-coordinate geometry to one Dy and seven Ni atoms. In the eighth B site, B is bonded in a 7-coordinate geometry to two equivalent Dy and six Ni atoms. In the ninth B site, B is bonded in a 7-coordinate geometry to two equivalent Dy and seven Ni atoms.},
doi = {10.17188/1732968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}