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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmH12(NO5)3 by Materials Project

SmH6(NO4)3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and one SmH6(NO4)3 cluster. In the SmH6(NO4)3 cluster, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.13–2.63 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.35 Å. 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 O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. 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 0.97 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmH12(NO5)3 by Materials Project

SmN3H8O13(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one SmN3H8O13 cluster. In the SmN3H8O13 cluster, Sm3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.14–2.85 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.35 Å. There are eight 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. 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 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.33 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Sm3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗