Materials Data on Na4TeH10(SeO8)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1678091· OSTI ID:1678091

Na4H10Te(SeO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share an edgeedge with one TeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. There are five 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 1.00 Å. In the second 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 (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.84–2.12 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one H1+, one Te6+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Te6+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two 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: 1678091
• Report Number(s): mp-1182476
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Na-O-Se-Te
Na4TeH10(SeO8)2
crystal structure