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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr3(BN2)2 by Materials Project

Pr3B2N4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded to six equivalent N3- atoms to form distorted edge-sharing PrN6 pentagonal pyramids. There are two shorter (2.51 Å) and four longer (2.59 Å) Pr–N bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.71 Å. B is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.48 Å. N3- is bonded in a distorted single-bond geometry to five Pr4+ and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrBN2 by Materials Project

PrBN2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded to seven N3- atoms to form a mixture of distorted edge, corner, and face-sharing PrN7 pentagonal bipyramids. There are a spread of Pr–N bond distances ranging from 2.54–2.71 Å. B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.47 Å) and one longer (1.49 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five equivalent Pr3+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗