Materials Data on V16O3 by Materials Project
V16O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are eight inequivalent V sites. In the first V site, V is bonded in a single-bond geometry to two equivalent V and one O atom. Both V–V bond lengths are 3.07 Å. The V–O bond length is 2.19 Å. In the second V site, V is bonded in an L-shaped geometry to two equivalent O atoms. Both V–O bond lengths are 2.20 Å. In the third V site, V is bonded to twelve V atoms to form VV12 cuboctahedra that share corners with six equivalent VV12 cuboctahedra, corners with six equivalent OV6 octahedra, faces with three VV12 cuboctahedra, and faces with two equivalent OV6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–V bond distances ranging from 2.98–3.09 Å. In the fourth V site, V is bonded in a single-bond geometry to two equivalent V and one O atom. The V–O bond length is 2.17 Å. In the fifth V site, V is bonded in a single-bond geometry to three V and one O atom. The V–V bond length is 2.98 Å. The V–O bond length is 2.19 Å. In the sixth V site, V is bonded in a linear geometry to two equivalent V and two equivalent O atoms. Both V–O bond lengths are 2.12 Å. In the seventh V site, V is bonded to twelve V atoms to form VV12 cuboctahedra that share corners with eight equivalent OV6 octahedra and faces with four equivalent VV12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth V site, V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.17 Å. There are two inequivalent O sites. In the first O site, O is bonded to six V atoms to form OV6 octahedra that share corners with eight VV12 cuboctahedra, a cornercorner with one OV6 octahedra, and edges with two equivalent OV6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six V atoms to form OV6 octahedra that share corners with two equivalent OV6 octahedra and faces with four equivalent VV12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1262749
- Report Number(s):
- mp-505774
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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