Materials Data on Tb5Si2BO13 by Materials Project

Abstract

Tb5Si2BO13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.84 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.85 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.61 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.38 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.35 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.63 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.72 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.50 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.53 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Tb3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Tb3+ atoms.