Materials Data on Ho3Ni19B10 by Materials Project
Ho3Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two holmium molecules and one Ho2Ni19B10 framework. In the Ho2Ni19B10 framework, Ho3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ho–B bond distances ranging from 2.77–2.92 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the second Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.12–2.34 Å. In the third Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.08–2.14 Å. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.17 Å. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.09 Å) and two longer (2.30 Å) Ni–B bond lengths. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.12 Å) Ni–B bond lengths. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+ and eight Ni+1.11+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.80 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ho3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.00 Å.