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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho3ReB7 by Materials Project

Ho3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.64–2.74 Å. In the second Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.64–3.36 Å. 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 2.32–2.35 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 five Ho3+, 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 six Ho3+ and three B+2.14- atoms. There is one shorter (1.85 Å) and two longer (2.00 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Re6+, and three B+2.14- atoms. The B–B bond length is 1.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoReB4 by Materials Project

HoReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.66–2.82 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 2.33–2.39 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 Ho3+, two equivalent Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ho3+, four equivalent Re3+, and three B+1.50- atoms. Both B–B bond lengths are 1.75 Å. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Ho3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.78 Å) and one longer (1.82 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Re3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2ReB6 by Materials Project

Ho2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Ho–B bond distances ranging from 2.74–2.83 Å. In the second Ho3+ site, Ho3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing HoB12 cuboctahedra. There are a spread of Ho–B bond distances ranging from 2.59–2.62 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Ho3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.84–1.95 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Ho3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.80–1.83 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, 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 Ho3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.85 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms.

36 MATERIALS SCIENCE↗