Materials Data on Na4H6Se2O11 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1708449· OSTI ID:1708449

Na4H6Se2O11 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent SeO4 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NaO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

• 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: 1708449
• Report Number(s): mp-1194797
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Na-O-Se
Na4H6Se2O11
crystal structure