Materials Data on SiAg2(S2O7)3 by Materials Project

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

DOI:https://doi.org/10.17188/1666950· OSTI ID:1666950

Ag2Si(S2O7)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–3.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.79 Å) and three longer (1.80 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. All Si–O bond lengths are 1.79 Å. In the third Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.79 Å) and three longer (1.80 Å) Si–O bond length. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. 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 SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ag1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ 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: 1666950
• Report Number(s): mp-1198966
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-O-S-Si
SiAg2(S2O7)3
crystal structure