Materials Data on Cs6Na2Nb6H36O37 by Materials Project
Cs6Na2Nb6H36O37 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to five H and nine O atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.39 Å. There are a spread of Cs–O bond distances ranging from 3.17–3.60 Å. Na is bonded in a distorted octahedral geometry to six O atoms. There are three shorter (2.42 Å) and three longer (2.45 Å) Na–O bond lengths. Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.41 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two equivalent Cs and two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one Cs and one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to one Cs and two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. 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 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one Cs and one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Nb atoms. In the second O site, O is bonded in an octahedral geometry to six equivalent Nb atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Cs, two equivalent Nb, and one H atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one Nb, and one H atom. In the fifth O site, O is bonded in a water-like geometry to one Cs and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Cs, one Na, and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two equivalent Cs, one Na, and two H atoms.