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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy3Ni7B2 by Materials Project

Dy3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to one Dy and twelve Ni atoms. The Dy–Dy bond length is 3.12 Å. There are a spread of Dy–Ni bond distances ranging from 2.96–3.04 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to one Dy and twelve Ni atoms. The Dy–Dy bond length is 3.12 Å. There are a spread of Dy–Ni bond distances ranging from 2.96–3.04 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Ni, and six B atoms. All Dy–Ni bond lengths are 2.92 Å. All Dy–B bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Dy, one Ni, and two B atoms. The Ni–Ni bond length is 2.58 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six equivalent Dy and six equivalent Ni atoms to form edge-sharing NiDy6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ni13B2 by Materials Project

Dy3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Dy–Ni bond lengths are 2.86 Å. All Dy–B bond lengths are 2.85 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.85–3.25 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiDy4Ni8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and nine Ni atoms. There are three shorter (2.47 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Dy, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(Ni2B)5 by Materials Project

Dy2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Dy–Ni bond distances ranging from 2.80–3.16 Å. There are a spread of Dy–B bond distances ranging from 2.72–3.03 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Dy–Ni bond distances ranging from 2.76–3.34 Å. There are two shorter (2.74 Å) and one longer (2.86 Å) Dy–B bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.06 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.14 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.06 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.19 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.15 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Dy and four B atoms. There are two shorter (2.05 Å) and two longer (2.09 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Dy and two B atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Dy, six Ni, and one B atom. The B–B bond length is 1.73 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Dy, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Dy, six Ni, and one B atom. The B–B bond length is 1.90 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Dy and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Dy, six Ni, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Ni2B)6 by Materials Project

Dy(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Dy–B bond distances ranging from 2.98–3.31 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.53 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (1.99 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.09 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.09 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.08 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.17 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Dy3+ and eight Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiB4 by Materials Project

DyNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.77–2.88 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.80 Å) and eight longer (2.85 Å) Dy–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.08 Å) and four longer (2.19 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 Dy3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.68 Å) and three longer (1.75 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ni19B10 by Materials Project

DyDy2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two dysprosium molecules and one Dy2Ni19B10 framework. In the Dy2Ni19B10 framework, Dy3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Dy–B bond distances ranging from 2.77–2.91 Å. There are seven inequivalent Ni+1.11+ sites. In the first 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. In the second 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 third 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 (2.08 Å) and two longer (2.30 Å) Ni–B bond lengths. In the fourth 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 fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted corner, edge, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.12–2.33 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of corner, edge, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.07–2.14 Å. In the seventh 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 2.06–2.16 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Dy3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.79 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Dy3+ and eight Ni+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(NiB)2 by Materials Project

Dy(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Dy–B bond distances ranging from 2.69–2.89 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 2.03–2.06 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Dy3+, four equivalent Ni+1.50+, and one B3- atom. The B–B bond length is 1.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4NiB13 by Materials Project

Dy4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Dy–B bond distances ranging from 2.56–2.90 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Dy3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.11 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Dy3+ and three B+1.15- atoms. There is two shorter (1.78 Å) and one longer (1.92 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Dy3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.81 Å.

36 MATERIALS SCIENCE↗