Materials Data on Na12DyY3H48(CO5)12 by Materials Project

Abstract

Na12DyY3H48(CO5)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.37–2.49 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.50 Å. There are ten inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are thirty-two 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventeenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eighteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the nineteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twentieth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-sixth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-seventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-eighth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-ninth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirtieth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. The O–C bond length is 1.29 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Dy, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. The O–H bond length is 0.97 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Na, one Dy, one C, and one H atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom.