Materials Data on Er6H40N8O49 by Materials Project

Er6N8H32O45(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one Er6N8H32O45 cluster. In the Er6N8H32O45 cluster, there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.31–2.66 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.30–2.56 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.56 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 are a spread of N–O bond distances ranging from 1.24–1.29 Å. 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. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. 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 1.00 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 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. 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 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 one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth 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 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 0.98 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Er atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Er and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Er and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Er and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Er and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Er and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Er and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Er and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Er and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Er and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Er and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Er and one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Er 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 water-like geometry to one Er and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Er 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 Er and one N atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Er 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.