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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er2ReB6 by Materials Project

Er2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.73–2.82 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.58–2.61 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.35–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ 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 Er3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, 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 Er3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, 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 Er3+, two equivalent Re6+, and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErReB4 by Materials Project

ErReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.65–2.81 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 2.31–2.39 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 Er3+, 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 Er3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.76 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 Er3+, two equivalent Re3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗