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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb2(NiB2)3 by Materials Project

Yb2(NiB2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Yb3+ is bonded in a distorted q4 geometry to twelve B2- atoms. There are a spread of Yb–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 6-coordinate geometry to six B2- atoms. There are two shorter (2.13 Å) and four longer (2.16 Å) Ni–B bond lengths. In the second Ni2+ site, Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B2- atoms. All Ni–B bond lengths are 2.25 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Ni2+, and three B2- atoms. There is two shorter (1.71 Å) and one longer (1.74 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Yb3+, three Ni2+, and two B2- atoms. The B–B bond length is 1.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbNiB4 by Materials Project

YbNiB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Yb–B bond distances ranging from 2.56–2.71 Å. Ni3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ni–B bond distances ranging from 2.18–2.29 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 Yb3+, two equivalent Ni3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.72–1.84 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.79 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.70 Å) and one longer (1.72 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ni7B2 by Materials Project

Yb3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. The Yb–Yb bond length is 3.02 Å. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. The Yb–Yb bond length is 3.02 Å. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to two Yb, twelve equivalent Ni, and six B atoms. The Yb–Yb bond length is 3.02 Å. All Yb–Ni bond lengths are 2.87 Å. All Yb–B bond lengths are 2.89 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Yb, one Ni, and two B atoms. The Ni–Ni bond length is 2.55 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Yb and six equivalent Ni atoms to form edge-sharing NiYb6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ni13B2 by Materials Project

Yb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Yb–Ni bond lengths are 2.83 Å. All Yb–B bond lengths are 2.83 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.83–3.23 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to four Yb, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.45 Å. Both Ni–B bond lengths are 2.00 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Yb and six Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four equivalent Yb and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiYb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbNi4B by Materials Project

YbNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Yb–Ni bond lengths are 2.85 Å. All Yb–B bond lengths are 2.86 Å. In the second Yb site, Yb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Yb–Ni bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Yb and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Yb, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.01 Å. B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(Ni7B2)3 by Materials Project

Yb2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Yb–Ni bond lengths are 2.49 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to one Yb and three equivalent B atoms to form a mixture of corner and edge-sharing NiYbB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(Ni2B)5 by Materials Project

Yb2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 2-coordinate geometry to two equivalent B3- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Yb–B bond lengths. In the second Yb2+ site, Yb2+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Yb–B bond distances ranging from 2.71–2.83 Å. There are ten inequivalent Ni+1.10+ sites. In the first Ni+1.10+ site, Ni+1.10+ is bonded in a trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.04 Å. In the second Ni+1.10+ site, Ni+1.10+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.11 Å. In the third Ni+1.10+ site, Ni+1.10+ is bonded in a 2-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.09 Å. In the fourth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fifth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.91–2.17 Å. In the sixth Ni+1.10+ site, Ni+1.10+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the seventh Ni+1.10+ site, Ni+1.10+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.08 Å. In the eighth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.00–2.08 Å. In the ninth Ni+1.10+ site, Ni+1.10+ is bonded in a 2-coordinate geometry to three B3- atoms. There are two shorter (2.03 Å) and one longer (2.12 Å) Ni–B bond lengths. In the tenth Ni+1.10+ site, Ni+1.10+ is bonded in a bent 150 degrees geometry to two B3- atoms. There are one shorter (2.00 Å) and one longer (2.19 Å) Ni–B bond lengths. There are five inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to six Ni+1.10+ and one B3- atom. The B–B bond length is 1.71 Å. In the second B3- site, B3- is bonded in a 8-coordinate geometry to one Yb2+, six Ni+1.10+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.10+, and one B3- atom. The B–B bond length is 1.89 Å. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to seven Ni+1.10+ atoms. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.10+, and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4NiB13 by Materials Project

Yb4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Yb2+ is bonded in a 12-coordinate geometry to one Ni1+ and fifteen B+0.69- atoms. The Yb–Ni bond length is 2.65 Å. There are a spread of Yb–B bond distances ranging from 2.57–2.88 Å. Ni1+ is bonded to four equivalent Yb2+ and eight equivalent B+0.69- atoms to form distorted NiYb4B8 cuboctahedra that share corners with four equivalent BYb4B8 cuboctahedra and faces with two equivalent BYb4B8 cuboctahedra. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+0.69- sites. In the first B+0.69- site, B+0.69- is bonded to four equivalent Yb2+ and eight equivalent B+0.69- atoms to form BYb4B8 cuboctahedra that share corners with four equivalent NiYb4B8 cuboctahedra and faces with two equivalent NiYb4B8 cuboctahedra. All B–B bond lengths are 2.03 Å. In the second B+0.69- site, B+0.69- is bonded in a 3-coordinate geometry to six equivalent Yb2+ and three B+0.69- atoms. There is two shorter (1.82 Å) and one longer (1.91 Å) B–B bond length. In the third B+0.69- site, B+0.69- is bonded in a 9-coordinate geometry to four equivalent Yb2+, one Ni1+, and four B+0.69- atoms. Both B–B bond lengths are 1.79 Å.

36 MATERIALS SCIENCE↗