Materials Data on Yb2(Ni2B)5 by Materials Project
Yb2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 2-coordinate geometry to two equivalent B3- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Yb–B bond lengths. In the second Yb2+ site, Yb2+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Yb–B bond distances ranging from 2.71–2.83 Å. There are ten inequivalent Ni+1.10+ sites. In the first Ni+1.10+ site, Ni+1.10+ is bonded in a trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.04 Å. In the second Ni+1.10+ site, Ni+1.10+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.11 Å. In the third Ni+1.10+ site, Ni+1.10+ is bonded in a 2-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.09 Å. In the fourth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fifth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.91–2.17 Å. In the sixth Ni+1.10+ site, Ni+1.10+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the seventh Ni+1.10+ site, Ni+1.10+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.08 Å. In the eighth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.00–2.08 Å. In the ninth Ni+1.10+ site, Ni+1.10+ is bonded in a 2-coordinate geometry to three B3- atoms. There are two shorter (2.03 Å) and one longer (2.12 Å) Ni–B bond lengths. In the tenth Ni+1.10+ site, Ni+1.10+ is bonded in a bent 150 degrees geometry to two B3- atoms. There are one shorter (2.00 Å) and one longer (2.19 Å) Ni–B bond lengths. There are five inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to six Ni+1.10+ and one B3- atom. The B–B bond length is 1.71 Å. In the second B3- site, B3- is bonded in a 8-coordinate geometry to one Yb2+, six Ni+1.10+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.10+, and one B3- atom. The B–B bond length is 1.89 Å. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to seven Ni+1.10+ atoms. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.10+, and one B3- atom.