DOE OSTI2020
Na2Mo(H2O3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.89 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent MoO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. Mo is bonded to eight O atoms to form distorted MoO8 hexagonal bipyramids that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Mo–O bond distances ranging from 1.97–2.03 Å. There are eight 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 0.98 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 0.99 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 one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mo, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Mo, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one O atom. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two 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.