Materials Data on Ag2Ge2O5 by Materials Project

Dataset · Sat May 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268288· OSTI ID:1268288

Ag2Ge2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.85 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.86 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.92 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.72 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.61 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra, a cornercorner with one GeO5 trigonal bipyramid, and an edgeedge with one GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–1.98 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one GeO4 tetrahedra, edges with three GeO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.88–2.03 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra, edges with two equivalent GeO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.87–2.01 Å. In the fifth Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share a cornercorner with one GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and edges with two GeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ge–O bond distances ranging from 1.77–2.34 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ag1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+ and three Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Ge4+ 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: 1268288
• Report Number(s): mp-554988
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Ge-O
Ag2Ge2O5
crystal structure