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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb3B2Ru5 by Materials Project

Nb3Ru5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the third Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.65 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. There are four shorter (2.19 Å) and two longer (2.22 Å) B–Ru bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb7(B4Ru3)2 by Materials Project

Nb7(Ru3B4)2 crystallizes in the hexagonal P6/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve equivalent B atoms to form face-sharing NbB12 cuboctahedra. All Nb–B bond lengths are 2.44 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six equivalent Ru and five B atoms. There are four shorter (2.78 Å) and two longer (2.88 Å) Nb–Ru bond lengths. There are four shorter (2.38 Å) and one longer (2.71 Å) Nb–B bond lengths. Ru is bonded in a 2-coordinate geometry to six equivalent Nb and three B atoms. There are two shorter (2.24 Å) and one longer (2.54 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, one Ru, and two equivalent B atoms. Both B–B bond lengths are 1.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbBRu by Materials Project

NbRuB crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.89 Å) Nb–Ru bond lengths. There are a spread of Nb–B bond distances ranging from 2.38–2.70 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.78 Å) Nb–Ru bond lengths. There are four shorter (2.50 Å) and one longer (2.60 Å) Nb–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Nb and three B atoms. There are two shorter (2.23 Å) and one longer (2.48 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Nb and four B atoms. There are two shorter (2.24 Å) and two longer (2.45 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, two Ru, and one B atom. The B–B bond length is 1.91 Å.

36 MATERIALS SCIENCE↗