Materials Data on Na2Mo2Se2O11 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754446· OSTI ID:1754446

Na2Mo2Se2O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.05 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with four equivalent MoO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of Na–O bond distances ranging from 2.46–2.52 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.78 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mo6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Mo6+ atom.

• 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: 1754446
• Report Number(s): mp-1195277
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Na-O-Se
Na2Mo2Se2O11
crystal structure