Materials Data on VTe4Cl4O by Materials Project
VTe3OCl4Te crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of sixteen telloy molecules and one VTe3OCl4 framework. In the VTe3OCl4 framework, V2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted corner-sharing VCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.70 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–Cl bond distances ranging from 2.40–2.46 Å. There are three inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.33 Å) Te–Cl bond lengths. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.13 Å. In the third Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. O2- is bonded in a linear geometry to two equivalent V2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one V2+ and two Te1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one V2+ and one Te1+ 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:
- 1285540
- Report Number(s):
- mp-699570
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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