Materials Data on Na5H7(Se2O9)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1693379· OSTI ID:1693379

Na5H7(Se2O9)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SeO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SeO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two SeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SeO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SeO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–O bond distances ranging from 2.34–2.63 Å. There are seven 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 linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two 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 3-coordinate geometry to two Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ 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: 1693379
• Report Number(s): mp-1220981
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Na-O-Se
Na5H7(Se2O9)2
crystal structure