Materials Data on Ag3SNO4 by Materials Project
Ag3NSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Ag+1.67+ sites. In the first Ag+1.67+ site, Ag+1.67+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.23 Å. In the second Ag+1.67+ site, Ag+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.18 Å. In the third Ag+1.67+ site, Ag+1.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.36 Å) and one longer (2.78 Å) Ag–O bond lengths. In the fourth Ag+1.67+ site, Ag+1.67+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.24 Å) and one longer (2.26 Å) Ag–O bond lengths. In the fifth Ag+1.67+ site, Ag+1.67+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both Ag–O bond lengths are 2.24 Å. In the sixth Ag+1.67+ site, Ag+1.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–3.04 Å. In the seventh Ag+1.67+ site, Ag+1.67+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with four SNO3 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.31–2.53 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent AgO5 trigonal bipyramids. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent AgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ag+1.67+ atoms to form distorted corner-sharing OAg5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Ag+1.67+ atoms to form corner-sharing OAg5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ag+1.67+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.67+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.67+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.67+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+1.67+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.67+ and one S2- 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:
- 1662547
- Report Number(s):
- mp-1183032
- Country of Publication:
- United States
- Language:
- English
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