Materials Data on NaB(S2O7)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1351436· OSTI ID:1351436

NaB(S2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ 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: 1351436
• Report Number(s): mp-1020655
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Na-O-S
NaB(S2O7)2
crystal structure