Materials Data on Ag2Ge(S2O7)3 by Materials Project

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

DOI:https://doi.org/10.17188/1738355· OSTI ID:1738355

Ag2Ge(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 2.53–2.89 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 2.47–3.16 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six SO4 tetrahedra. All Ge–O bond lengths are 1.91 Å. 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 GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. 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 GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. 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 bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ 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 single-bond geometry to one Ag1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted 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 Ge4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ 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: 1738355
• Report Number(s): mp-1196546
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Ge-O-S
Ag2Ge(S2O7)3
crystal structure