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Materials Data on DyB4Mo by Materials Project

DyMoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.67–2.83 Å. Mo3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.37–2.40 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 Dy3+, two equivalent Mo3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Mo3+, and three B+1.50- atoms. The B–B bond length is 1.86 Å. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Dy3+, two equivalent Mo3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Dy3+, four equivalent Mo3+, and three B+1.50- atoms. The B–B bond length is 1.77 Å.

36 MATERIALS SCIENCE↗

Materials Data on Dy3B7Mo by Materials Project

Dy3MoB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to eleven B+2.14- atoms. There are a spread of Dy–B bond distances ranging from 2.64–3.41 Å. In the second Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Dy–B bond distances ranging from 2.65–2.74 Å. Mo6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.38 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Mo6+, and three B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.81–1.91 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Dy3+ and three B+2.14- atoms. There is one shorter (1.84 Å) and two longer (1.98 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Mo6+, and three B+2.14- atoms. The B–B bond length is 1.95 Å. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Dy3+, two equivalent Mo6+, and two equivalent B+2.14- atoms.

36 MATERIALS SCIENCE↗

Materials Data on DyB3Mo by Materials Project

DyMoB3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Dy–B bond distances ranging from 2.64–3.24 Å. Mo6+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.38 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three equivalent Mo6+, and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Dy3+, three equivalent Mo6+, and three B3- atoms. There is one shorter (1.79 Å) and two longer (1.85 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Dy3+, three equivalent Mo6+, and three B3- atoms. Both B–B bond lengths are 1.84 Å.

36 MATERIALS SCIENCE↗