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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoNi4B by Materials Project

HoNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ho–Ni bond lengths are 2.86 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ho–Ni bond lengths are 2.87 Å. All Ho–B bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ho, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.48 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho and nine Ni atoms. All Ni–Ni bond lengths are 2.86 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(NiB)2 by Materials Project

Ho(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Ho–B bond distances ranging from 2.69–2.88 Å. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.07 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Ho3+, four equivalent Ni+1.50+, and one B3- atom. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4NiB14 by Materials Project

Ho4NiB14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to one Ni and sixteen B atoms. The Ho–Ni bond length is 2.77 Å. There are a spread of Ho–B bond distances ranging from 2.65–3.00 Å. Ni is bonded in a cuboctahedral geometry to four equivalent Ho and eight equivalent B atoms. All Ni–B bond lengths are 2.16 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Ho and five B atoms. There is one shorter (1.66 Å) and four longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ho, one Ni, and four B atoms. There is one shorter (1.74 Å) and two longer (1.83 Å) B–B bond length. In the third B site, B is bonded in a 3-coordinate geometry to six equivalent Ho and three B atoms. The B–B bond length is 1.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNiB4 by Materials Project

HoNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.77–2.86 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.79 Å) and eight longer (2.84 Å) Ho–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.07 Å) and four longer (2.18 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ho3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.68–1.75 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(NiB2)3 by Materials Project

Ho2(NiB2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Ho–B bond distances ranging from 2.73–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B2- atoms. All Ni–B bond lengths are 2.23 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six B2- atoms. There are two shorter (2.13 Å) and four longer (2.17 Å) Ni–B bond lengths. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, three Ni2+, and two B2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Ni2+, and three B2- atoms. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗