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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2ReB6 by Materials Project

Y2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Y–B bond distances ranging from 2.76–2.84 Å. In the second Y3+ site, Y3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing YB12 cuboctahedra. There are a spread of Y–B bond distances ranging from 2.61–2.63 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.37–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Y3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.85–1.96 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and three B2- atoms. There is two shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3ReB7 by Materials Project

Y3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.57–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to fourteen B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.59–2.89 Å. Re6+ is bonded in a 5-coordinate geometry to five B+2.14- atoms. There are four shorter (2.29 Å) and one longer (2.35 Å) Re–B bond lengths. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 3-coordinate geometry to four Y3+ and four B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.68–1.91 Å. In the second B+2.14- site, B+2.14- is bonded to four Y3+ and three B+2.14- atoms to form a mixture of distorted face, edge, and corner-sharing BY4B3 pentagonal bipyramids. The B–B bond length is 1.69 Å. In the third B+2.14- site, B+2.14- is bonded in a 3-coordinate geometry to six Y3+, one Re6+, and two equivalent B+2.14- atoms. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Y3+, two equivalent Re6+, and two B+2.14- atoms. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3ReB7 by Materials Project

Y3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.66–2.76 Å. In the second Y3+ site, Y3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are four shorter (2.65 Å) and six longer (2.70 Å) Y–B bond lengths. Re6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.33–2.36 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 2-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and two equivalent B+2.14- atoms. Both B–B bond lengths are 1.76 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.83 Å) and one longer (1.91 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B+2.14- atoms. Both B–B bond lengths are 1.86 Å. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Y3+ and three B+2.14- atoms. Both B–B bond lengths are 2.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YReB4 by Materials Project

YReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.67–2.81 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.32–2.39 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 Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Re3+, and three B+1.50- atoms. The B–B bond length is 1.83 Å. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Y3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.79 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 Y3+, four equivalent Re3+, and three B+1.50- atoms. The B–B bond length is 1.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(ReB)4 by Materials Project

Y(ReB)4 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 Re and twelve equivalent B atoms. There are four shorter (3.08 Å) and eight longer (3.19 Å) Y–Re bond lengths. There are eight shorter (3.04 Å) and four longer (3.29 Å) Y–B bond lengths. Re is bonded in a 5-coordinate geometry to three equivalent Y and five equivalent B atoms. There are three shorter (2.22 Å) and two longer (2.34 Å) Re–B bond lengths. B is bonded in a 6-coordinate geometry to three equivalent Y, five equivalent Re, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗