Materials Data on Gd5Si2BO13 by Materials Project

Abstract

Gd5BSi2O13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.39 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.67 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.59 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.64 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.85 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.69 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.87 Å. In the eighth Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.80 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.50–1.52 Å. 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 1.47–1.53 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.63 Å) and one 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 two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Gd3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Gd3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Gd3+ atoms.