Materials Data on YH24C9(N3O4)3 by Materials Project

Abstract

YC9H24(N3O4)3 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four YC9H24(N3O4)3 clusters. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.54 Å. There are nine inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the third C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.27 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N3- atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N3- atom.