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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mo6H10N2Cl14O by Materials Project

(Mo3Cl7)2(NH4)2H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules, two water molecules, and two Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.48–2.92 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.41–2.61 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.65 Å. In the fourth Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.49–2.95 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.46 Å) and two longer (2.55 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.58 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6H10N2Cl14O by Materials Project

(Mo3Cl7)2(NH4)2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and four Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.47 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the second Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.44–3.11 Å. In the third Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. In the fourth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.54 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.55 Å. In the sixth Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.55 Å) Mo–Cl bond lengths. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗