Materials Data on Ni8Ge2B3 by Materials Project

Abstract

Ni8B3Ge2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to one B and four equivalent Ge atoms. The Ni–B bond length is 2.32 Å. All Ni–Ge bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to four B and two equivalent Ge atoms. There are three shorter (2.09 Å) and one longer (2.39 Å) Ni–B bond lengths. Both Ni–Ge bond lengths are 2.50 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent B and two equivalent Ge atoms. Both Ni–B bond lengths are 2.09 Å. Both Ni–Ge bond lengths are 2.42 Å. In the fourth Ni site, Ni is bonded in a 6-coordinate geometry to three equivalent B and three equivalent Ge atoms. There are two shorter (2.16 Å) and one longer (2.22 Å) Ni–B bond lengths. There are one shorter (2.40 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three B and one Ge atom. There are one shorter (2.05 Å) and two longer (2.07 Å) Ni–B bond lengths. The Ni–Ge bond length is 2.37 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to nine Ni atoms. In the second B site, B is bonded in a 9-coordinate geometry to seven Ni and two equivalent B atoms. Both B–B bond lengths are 1.81 Å. Ge is bonded in a 9-coordinate geometry to nine Ni atoms.