Materials Data on Ho2(Ni5B3)3 by Materials Project

HoHo(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight holmium molecules and one Ho(Ni5B3)3 framework. In the Ho(Ni5B3)3 framework, Ho3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Ho–B bond distances ranging from 2.76–2.94 Å. There are ten inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.60 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.57 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.17 Å. In the fourth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.14 Å. In the fifth Ni+1.40+ site, Ni+1.40+ 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. In the sixth Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Ni–B bond lengths. In the seventh Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.16–2.23 Å. In the eighth Ni+1.40+ site, Ni+1.40+ is bonded in a see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.16 Å. In the ninth Ni+1.40+ site, Ni+1.40+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.34 Å) and four longer (2.50 Å) Ni–B bond lengths. In the tenth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.08 Å) Ni–B bond lengths. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.97 Å. In the second B3- site, B3- is bonded to seven Ni+1.40+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. The B–B bond length is 1.87 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.70 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+, seven Ni+1.40+, and one B3- atom.