Materials Data on AgH8C3S2ClO4 by Materials Project

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

DOI:https://doi.org/10.17188/1683155· OSTI ID:1683155

AgC3H8S2O4Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two AgC3H8S2O4Cl sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to three S2- and two O2- atoms to form distorted AgS3O2 trigonal bipyramids that share corners with two ClO4 tetrahedra and corners with two equivalent AgS3O2 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.61–2.65 Å. There are one shorter (2.67 Å) and one longer (2.99 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three S2- and one O2- atom. There are a spread of Ag–S bond distances ranging from 2.54–2.76 Å. The Ag–O bond length is 2.62 Å. There are six inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Both C–S bond lengths are 1.82 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Both C–S bond lengths are 1.82 Å. In the third C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two C+1.33+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+1.33+ atoms. In the third S2- site, S2- is bonded to two Ag1+ and two C+1.33+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+1.33+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one AgS3O2 trigonal bipyramid. In the second Cl1- site, Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one AgS3O2 trigonal bipyramid.

• 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: 1683155
• Report Number(s): mp-1199373
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-C-Cl-H-O-S
AgH8C3S2ClO4
crystal structure