Materials Data on Mo4H14N2O17 by Materials Project
(HMoO4)4(NH4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight ammonium molecules; four water molecules; and one HMoO4 sheet oriented in the (1, 0, 0) direction. In the HMoO4 sheet, there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.26 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mo6+ and two H1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1708520
- Report Number(s):
- mp-1197337
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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