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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on CuB5 by Materials Project

CuB5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to seven B+0.60- atoms to form edge-sharing CuB7 pentagonal bipyramids. There are a spread of Cu–B bond distances ranging from 2.12–2.24 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to four B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.10–2.14 Å. There are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.72–1.84 Å. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.86 Å. In the third B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.99 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.69–1.91 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. The B–B bond length is 1.75 Å. In the seventh B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.71–1.82 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to one Cu3+ and four B+0.60- atoms. The B–B bond length is 1.76 Å. In the ninth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. The B–B bond length is 1.64 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to one Cu3+ and five B+0.60- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CuB5 by Materials Project

CuB5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 7-coordinate geometry to seven B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.10–2.63 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to seven B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.02–2.73 Å. There are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.82 Å. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.75–1.99 Å. In the third B+0.60- site, B+0.60- is bonded to one Cu3+ and six B+0.60- atoms to form distorted corner-sharing BCuB6 pentagonal bipyramids. There are a spread of B–B bond distances ranging from 1.69–1.94 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.77–2.01 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There is one shorter (1.75 Å) and one longer (2.02 Å) B–B bond length. In the seventh B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.67–1.91 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There is one shorter (1.86 Å) and one longer (1.98 Å) B–B bond length. In the ninth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. The B–B bond length is 1.82 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to two equivalent Cu3+ and six B+0.60- atoms.

36 MATERIALS SCIENCE↗