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DOE OSTI2020

Materials Data on HoB2Ru3 by Materials Project

HoRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve equivalent Ru, and six equivalent B atoms. Both Ho–Ho bond lengths are 3.04 Å. All Ho–Ru bond lengths are 3.14 Å. All Ho–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoB4Ru by Materials Project

HoRuB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.63–2.77 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.25–2.40 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.75–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.84 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ho3+, four equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(BRu)4 by Materials Project

Ho(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Ho–B bond distances ranging from 2.95–3.22 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted corner and edge-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.15–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ho3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.

36 MATERIALS SCIENCE↗