DOI: 10.17188/1704477
title: Materials Data on Na4TeMo6H40(NO20)2 by Materials Project

description: (NaH)2Na2Mo2H20Te(NO9)2(Mo2H2O5)2H2(H2O2)2(H2O3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules; two hydrogen hydrate molecules; two sodium hydride molecules; two water water molecules; two H2O3 clusters; two Mo2H2O5 clusters; and one Na2Mo2H20Te(NO9)2 ribbon oriented in the (1, 0, 1) direction. In each H2O3 cluster, there are two inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to three O atoms. There are a spread of H–O bond distances ranging from 0.94–1.60 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.51 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one H atom. In the second O site, O is bonded in a single-bond geometry to one H atom. In the third O site, O is bonded in a distorted water-like geometry to two H atoms. In each Mo2H2O5 cluster, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.59 Å) and one longer (1.99 Å) Mo–O bond length. In the second Mo site, Mo is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.51 Å. There are two 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 1.62 Å. In the second H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (0.90 Å) and one longer (1.38 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two Mo and one O atom. The O–O bond length is 2.04 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 Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mo and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two H atoms. In the Na2Mo2H20Te(NO9)2 ribbon, Na is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (1.70 Å) and one longer (2.54 Å) Na–O bond lengths. Mo is bonded in a 2-coordinate geometry to one Te and two O atoms. The Mo–Te bond length is 2.33 Å. There is one shorter (1.91 Å) and one longer (2.04 Å) Mo–O bond length. N is bonded in a distorted single-bond geometry to three H atoms. There are a spread of N–H bond distances ranging from 0.69–1.53 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a water-like geometry to one N and one O atom. The H–O bond length is 1.66 Å. In the second H site, H is bonded in a 3-coordinate geometry to one N, one H, and one O atom. The H–H bond length is 0.82 Å. The H–O bond length is 1.22 Å. In the third H site, H is bonded in a 3-coordinate geometry to one N, one H, and one O atom. The H–O bond length is 1.48 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.79 Å) and one longer (1.66 Å) H–O bond length. In the fifth 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 sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (0.91 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 0.80 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (0.89 Å) and one longer (1.64 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 1.27 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.71 Å. Te is bonded in a 6-coordinate geometry to two equivalent Mo and four O atoms. There are two shorter (2.29 Å) and two longer (2.31 Å) Te–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Mo and one H atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to one H and one Te atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one H atom. 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 bent 120 degrees geometry to two H atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two H atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to three H atoms.