Materials Data on Bi(W2Cl5)3 by Materials Project
Bi(W2Cl5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.55 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of W–Cl bond distances ranging from 2.48–2.52 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of W–Cl bond distances ranging from 2.44–2.52 Å. In the fourth W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of W–Cl bond distances ranging from 2.45–2.52 Å. In the fifth W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Cl bond distances ranging from 2.49–2.52 Å. In the sixth W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.56 Å. Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with four WCl5 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.49–3.18 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one W2+ and one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ 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:
- 1683681
- Report Number(s):
- mp-1199722
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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