Materials Data on Mg(WO2)4 by Materials Project
Mg(WO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six WO6 octahedra, edges with three WO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. There are four inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, edges with four WO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 2.02–2.23 Å. In the second W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four WO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of W–O bond distances ranging from 2.09–2.39 Å. In the third W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 2.00–2.20 Å. In the fourth W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four WO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of W–O bond distances ranging from 2.11–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three W+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three W+3.50+ atoms to form distorted OMgW3 trigonal pyramids that share corners with two equivalent OMgW3 trigonal pyramids and edges with two equivalent OMg2W3 square pyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W+3.50+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three W+3.50+ atoms to form OMg2W3 square pyramids that share edges with two equivalent OMg2W3 square pyramids and edges with two equivalent OMgW3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.50+ atoms.
- 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:
- 1319523
- Report Number(s):
- mvc-157
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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