Materials Data on NaMo2H25(C4O5)2 by Materials Project
NaMo2H25(C4O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four NaMo2H25(C4O5)2 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.41 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five CH3O tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–2.20 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 1.73–2.25 Å. There are eight inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C+2.25- site, C+2.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.42 Å. In the third C+2.25- site, C+2.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the fourth C+2.25- site, C+2.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fifth C+2.25- site, C+2.25- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.42 Å. In the sixth C+2.25- site, C+2.25- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the seventh C+2.25- site, C+2.25- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the eighth C+2.25- site, C+2.25- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are twenty-four inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one C+2.25- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one C+2.25- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one C+2.25- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one C+2.25- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one C+2.25- 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 3-coordinate geometry to one Na1+, one Mo6+, and one C+2.25- atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one C+2.25- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one C+2.25-, and one H1+ atom.
- 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:
- 1679847
- Report Number(s):
- mp-1201482
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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