DOI: 10.17188/1732705
title: Materials Data on Na7Th2H20C16O43 by Materials Project

description: Na7Th2C16H20O43 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.71 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.81 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.94 Å. Th is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.43–2.60 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.25 Å. There are ten 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 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 0.99 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 two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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 single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one Th, and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Th, and one C atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Th, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Th and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na, one Th, and one C atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the thirteenth O site, O is bonded in a water-like geometry to two 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. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two equivalent H atoms. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Na, one Th, and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Th and one C atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one C atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Th, and one C atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom.