Materials Data on Y16B4C8I19 by Materials Project

Abstract

Y16B4C8I19 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Y16B4C8I19 sheet oriented in the (0, 1, 0) direction. there are sixteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two C+3.62- and four I1- atoms. Both Y–C bond lengths are 2.40 Å. There are a spread of Y–I bond distances ranging from 3.04–3.37 Å. In the second Y3+ site, Y3+ is bonded to two C+3.62- and three I1- atoms to form distorted corner-sharing YC2I3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–68°. There are one shorter (2.42 Å) and one longer (2.45 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.02–3.15 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.62- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.28–2.59 Å. There are a spread of Y–I bond distances ranging from 3.13–3.43 Å. In the fourth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–61°. The Y–C bond length is 2.27 Å. There are a spread of Y–I bond distances ranging from 3.03–3.25 Å. In the fifth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–61°. The Y–C bond length is 2.26 Å. There are a spread of Y–I bond distances ranging from 3.06–3.29 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.62- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.53–2.61 Å. There are one shorter (3.22 Å) and one longer (3.30 Å) Y–I bond lengths. In the seventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two C+3.62- and four I1- atoms. Both Y–C bond lengths are 2.40 Å. There are a spread of Y–I bond distances ranging from 3.05–3.33 Å. In the eighth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.62- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.29–2.55 Å. There are one shorter (3.11 Å) and one longer (3.27 Å) Y–I bond lengths. In the ninth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–61°. The Y–C bond length is 2.27 Å. There are a spread of Y–I bond distances ranging from 3.01–3.29 Å. In the tenth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–61°. The Y–C bond length is 2.26 Å. There are a spread of Y–I bond distances ranging from 3.06–3.25 Å. In the eleventh Y3+ site, Y3+ is bonded in a 1-coordinate geometry to three C+3.62- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.30–2.56 Å. There are a spread of Y–I bond distances ranging from 3.15–3.51 Å. In the twelfth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.62- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.60 Å. There are one shorter (3.21 Å) and one longer (3.32 Å) Y–I bond lengths. In the thirteenth Y3+ site, Y3+ is bonded to two C+3.62- and three I1- atoms to form distorted corner-sharing YC2I3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–68°. There are one shorter (2.42 Å) and one longer (2.45 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.02–3.15 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.62- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.28–2.59 Å. There are a spread of Y–I bond distances ranging from 3.13–3.51 Å. In the fifteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to four C+3.62- and one I1- atom. There are a spread of Y–C bond distances ranging from 2.51–2.65 Å. The Y–I bond length is 3.10 Å. In the sixteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to four C+3.62- and one I1- atom. There are a spread of Y–C bond distances ranging from 2.50–2.64 Å. The Y–I bond length is 3.12 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–C bond length. In the second B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. Both B–C bond lengths are 1.60 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. Both B–C bond lengths are 1.60 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–C bond length. There are eight inequivalent C+3.62- sites. In the first C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the second C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the third C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the fourth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the fifth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the sixth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the seventh C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the eighth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. There are nineteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Y3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the sixteenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Y3+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the nineteenth I1- site, I1- is bonded in a 1-coordinate geometry to three Y3+ atoms.