DOI: 10.17188/1690560
title: Materials Data on Sm6H44N8O51 by Materials Project

description: Sm6H32(N2O13)3Sm6N8H32O45(NO3)2(H2O)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, twelve water molecules, one Sm6H32(N2O13)3 cluster, and one Sm6N8H32O45 cluster. In the Sm6H32(N2O13)3 cluster, there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.66 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.67 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.61 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sm and two H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two H atoms. In the third O site, O is bonded in a water-like geometry to one Sm and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Sm and two H atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sm and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Sm and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Sm and one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Sm and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Sm and one N atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Sm and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in an octahedral geometry to six Sm atoms. In the fifteenth O site, O is bonded in a single-bond geometry to three Sm and one H atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three Sm and one H atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three Sm and one H atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Sm and one H atom. In the nineteenth O site, O is bonded in a water-like geometry to one Sm and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Sm and two H atoms. In the Sm6N8H32O45 cluster, there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.62 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.62 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.67 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Sm atoms. In the second O site, O is bonded in a single-bond geometry to three Sm and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sm and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Sm and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Sm and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Sm and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Sm and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Sm and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Sm and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Sm and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Sm and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Sm and one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Sm and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Sm and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Sm and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one N atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Sm and one N atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Sm and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom. In the twenty-first O site, O is bonded in a single-bond geometry to one N atom. In the twenty-second O site, O is bonded in a single-bond geometry to one N atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one N and one H atom.