DOE OSTI2020
Na5H29(O12I)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na5H29(O12I)2 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to one H and three O atoms. The Na–H bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a linear geometry to two equivalent Na and two equivalent O atoms. Both H–O bond lengths are 1.21 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 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 one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 (1.71 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 1.00 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth 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 fourteenth 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 fifteenth 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 Na and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 2.04 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent I atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) O–I bond lengths. In the sixth O site, O is bonded in a bent 120 degrees geometry to two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Na and two H atoms. 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 one 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 one Na and two H atoms. I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra.