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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrNiB4 by Materials Project

PrNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Pr–B bond distances ranging from 2.85–2.93 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.86 Å) and eight longer (2.91 Å) Pr–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.12 Å) and four longer (2.24 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 Pr3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.78 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Pr3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ni5B4 by Materials Project

Pr2Ni5B4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to five B3- atoms. There are a spread of Pr–B bond distances ranging from 2.89–2.96 Å. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.21 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.06 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 6-coordinate geometry to two equivalent Pr3+, five Ni+1.20+, and one B3- atom. The B–B bond length is 1.69 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Pr3+, four equivalent Ni+1.20+, and two B3- atoms. The B–B bond length is 1.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2NiB10 by Materials Project

Pr2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Pr–B bond distances ranging from 2.91–3.02 Å. Ni4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are six shorter (2.13 Å) and two longer (2.17 Å) Ni–B bond lengths. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Pr4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.68–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. Both B–B bond lengths are 1.78 Å. In the fourth B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. The B–B bond length is 1.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Ni2B)6 by Materials Project

Pr(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Pr–B bond distances ranging from 3.04–3.31 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.19 Å) Ni–B bond lengths. 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 (2.00 Å) and one longer (2.07 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 2.00–2.10 Å. In the fourth 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 2.03–2.11 Å. In the fifth 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 2.02–2.11 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 2.03–2.12 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 2.06–2.13 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗