DOI: 10.17188/1730817
title: Materials Data on SmH32C8I3(N2O)8 by Materials Project

description: SmC8H29(N7O4)2SmC8N17H33O8INH2(I)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, five hydriodic acid molecules, one SmC8H29(N7O4)2 cluster, and one SmC8N17H33O8I cluster. In the SmC8H29(N7O4)2 cluster, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.53 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ 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 1.26 Å. In the second C4+ site, C4+ 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 C4+ site, C4+ 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 fourth C4+ site, C4+ 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 fifth C4+ site, C4+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.16 Å. The C–O bond length is 1.28 Å. In the sixth C4+ site, C4+ 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 seventh C4+ site, C4+ 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 eighth C4+ site, C4+ 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. There are fourteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the eleventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the thirteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are twenty-nine 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 N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the SmC8N17H33O8I cluster, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.86 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.38 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 two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.27 Å. In the third C4+ site, C4+ 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 1.28 Å. In the fourth C4+ site, C4+ is bonded in a distorted tetrahedral geometry to three N3- and one O2- atom. There are a spread of C–N bond distances ranging from 1.44–1.54 Å. The C–O bond length is 1.27 Å. In the fifth C4+ site, C4+ 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 1.28 Å. In the sixth C4+ site, C4+ 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 1.28 Å. In the seventh C4+ site, C4+ 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 1.28 Å. In the eighth C4+ site, C4+ 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 1.28 Å. There are seventeen inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the eleventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.05 Å. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the thirteenth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the sixteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to one C4+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.09 Å) N–H bond length. There are thirty-three 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