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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YH16C4N9O16 by Materials Project

YC4N9H16O16 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two YC4N9H16O16 ribbons oriented in the (0, 0, 1) direction. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+0.33- atoms. There are a spread of C–N bond distances ranging from 1.32–1.43 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.61 Å. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.03 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one N+0.33- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH16C4N9O16 by Materials Project

YC4N9H12O14(H2O)2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four water molecules and two YC4N9H12O14 ribbons oriented in the (0, 0, 1) direction. In each YC4N9H12O14 ribbon, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+0.33- atoms. There are a spread of C–N bond distances ranging from 1.33–1.44 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.71 Å. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one N+0.33- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH24C9(N3O4)3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH9C5(NO4)2 by Materials Project

YC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five 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 C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C2+ atom.

36 MATERIALS SCIENCE↗