Materials Data on V6H36C12O19 by Materials Project
V6C12H36O19 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four V6C12H36O19 clusters. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.35 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.35 Å. In the fifth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.41 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four CH3O tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.24 Å. There are twelve inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C2- site, C2- 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 third C2- site, C2- 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 fourth C2- site, C2- 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 C2- site, C2- 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 1.43 Å. In the sixth C2- site, C2- 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 1.43 Å. In the seventh C2- site, C2- 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 1.43 Å. In the eighth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the ninth C2- site, C2- 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 1.43 Å. In the tenth C2- site, C2- 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 1.43 Å. In the eleventh C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the twelfth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are thirty-six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.33+ and one C2- atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two V+4.33+ and one C2- atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two V+4.33+ and one C2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two V+4.33+ and one C2- atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two V+4.33+ and one C2- atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.33+ and one C2- atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two V+4.33+ and one C2- atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two V+4.33+ and one C2- atom. In the ninth O2- site, O2- is bonded in an octahedral geometry to six V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.33+ and one C2- atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.33+ and one C2- atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.33+ and one C2- atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.33+ and one C2- 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:
- 1722045
- Report Number(s):
- mp-1198563
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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