Materials Data on Na4TeMo6H40(NO20)2 by Materials Project

Abstract

Na4Mo6H34Te(NO19)2(H2)2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen molecules, two water molecules, and one Na4Mo6H34Te(NO19)2 framework. In the Na4Mo6H34Te(NO19)2 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.33 Å. There are a spread of Na–O bond distances ranging from 2.22–2.74 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.26 Å. There are a spread of Na–O bond distances ranging from 2.17–2.58 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to one N and three O atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–O bond distances ranging from 1.74–1.94 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.24 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to one H and five O atoms. The Mo–H bond length is 1.68 Å. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. N is bonded in a distorted bent 120 degrees geometry to one Mo and one H atom. The N–H bond length is 1.03 Å. There are seventeen 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 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 Mo atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the eighth 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 ninth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.59 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth 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 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. In the sixteenth 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 seventeenth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 2.10–2.37 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one H atom. In the third O site, O is bonded in a distorted water-like geometry to one Mo and one H atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo, one H, and one Te atom. In the sixth O site, O is bonded in a distorted water-like geometry to two H and one Te atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mo, one H, and one Te atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a distorted linear geometry to one Na and one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one H atom. In the twelfth O site, O is bonded in a single-bond geometry to one Na, one Mo, and one H atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.43 Å. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two H and one O atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one H atom.