Materials Data on Mg2SbWO6 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1319475· OSTI ID:1319475

Mg2WSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Mg–O bond distances ranging from 2.04–2.08 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of W–O bond distances ranging from 1.93–2.16 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent WO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.23–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb3+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2W2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent W5+ atoms to form distorted OMg2W2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2W2 trigonal pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1319475
• Report Number(s): mvc-15487
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-O-Sb-W
Mg2SbWO6
crystal structure