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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YB4Rh by Materials Project

YRhB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.63–2.78 Å. Rh3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Rh–B bond distances ranging from 2.26–2.43 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 Y3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and two longer (1.86 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.77 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Y3+, four equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBRh3 by Materials Project

YRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Rh atoms to form YRh12 cuboctahedra that share corners with twelve equivalent YRh12 cuboctahedra, faces with six equivalent YRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Y–Rh bond lengths are 2.98 Å. Rh is bonded to four equivalent Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent YRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(BRh)4 by Materials Project

YRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.16 Å) Y–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Y and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.25 Å. B is bonded in a 6-coordinate geometry to three equivalent Y, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YB2Rh3 by Materials Project

YRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to two equivalent Y, twelve equivalent Rh, and six equivalent B atoms. Both Y–Y bond lengths are 3.13 Å. All Y–Rh bond lengths are 3.14 Å. All Y–B bond lengths are 3.15 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Y and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5B4Rh15 by Materials Project

Y5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.90–2.99 Å. In the second Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.96–2.98 Å. In the third Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.96 Å) and four longer (2.98 Å) Y–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Y and one B atom. The Rh–B bond length is 2.05 Å. In the second Rh site, Rh is bonded to four equivalent Y and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.10 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.12 Å. In the sixth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗