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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb5Si3B by Materials Project

Tb5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing TbSi6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Tb–Si bond lengths are 3.07 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Tb–B bond lengths are 2.61 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.47 Å. B3- is bonded to six equivalent Tb3+ atoms to form face-sharing BTb6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5(SiB4)2 by Materials Project

Tb5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional and consists of four silicon molecules and one Tb5B8 framework. In the Tb5B8 framework, there are two inequivalent Tb+3.20+ sites. In the first Tb+3.20+ site, Tb+3.20+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Tb–B bond distances ranging from 2.65–2.98 Å. In the second Tb+3.20+ site, Tb+3.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Tb–B bond lengths are 2.76 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Tb+3.20+ and five B3- atoms. There are a spread of B–B bond distances ranging from 1.76–1.84 Å. In the second B3- site, B3- is bonded in a 3-coordinate geometry to six equivalent Tb+3.20+ and three B3- atoms. The B–B bond length is 1.85 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to five Tb+3.20+ and four equivalent B3- atoms.

36 MATERIALS SCIENCE↗