Materials Data on Yb2(Ni5B3)3 by Materials Project

Dataset · Thu Jan 10 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1275236· OSTI ID:1275236

YbYb(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight ytterbium molecules and one Yb(Ni5B3)3 framework. In the Yb(Ni5B3)3 framework, Yb2+ is bonded in a 2-coordinate geometry to four B3- atoms. There are two shorter (2.74 Å) and two longer (2.90 Å) Yb–B bond lengths. There are ten inequivalent Ni+1.53+ sites. In the first Ni+1.53+ site, Ni+1.53+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.00 Å) and two longer (2.12 Å) Ni–B bond lengths. In the second Ni+1.53+ site, Ni+1.53+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.56 Å. In the third Ni+1.53+ site, Ni+1.53+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.32 Å) and four longer (2.49 Å) Ni–B bond lengths. In the fourth Ni+1.53+ site, Ni+1.53+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.21 Å. In the fifth Ni+1.53+ site, Ni+1.53+ is bonded in a 4-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.54 Å. In the sixth Ni+1.53+ site, Ni+1.53+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.06 Å) Ni–B bond lengths. In the seventh Ni+1.53+ site, Ni+1.53+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.12 Å. In the eighth Ni+1.53+ site, Ni+1.53+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.15 Å. In the ninth Ni+1.53+ site, Ni+1.53+ is bonded in a distorted see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.14 Å. In the tenth Ni+1.53+ site, Ni+1.53+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.15 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Yb2+, seven Ni+1.53+, and one B3- atom. The B–B bond length is 1.68 Å. In the second B3- site, B3- is bonded to seven Ni+1.53+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Yb2+, seven Ni+1.53+, and one B3- atom. The B–B bond length is 1.98 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.53+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.53+ and one B3- atom. The B–B bond length is 1.86 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.53+ and one B3- atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1275236
• Report Number(s): mp-569740
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ni-Yb
Yb2(Ni5B3)3
crystal structure