Materials Data on Sn2As2H24C8S2O3 by Materials Project

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

DOI:https://doi.org/10.17188/1697659· OSTI ID:1697659

Sn2C8As2H24S2O3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Sn2C8As2H24S2O3 cluster. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to two C2- and three O2- atoms. Both Sn–C bond lengths are 2.14 Å. There are a spread of Sn–O bond distances ranging from 2.04–2.61 Å. In the second Sn4+ site, Sn4+ is bonded to two C2- and three O2- atoms to form distorted SnC2O3 trigonal bipyramids that share a cornercorner with one AsC2SO tetrahedra and an edgeedge with one SnC2O3 trigonal bipyramid. Both Sn–C bond lengths are 2.14 Å. There are a spread of Sn–O bond distances ranging from 2.06–2.25 Å. There are eight inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fifth C2- site, C2- is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.94 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C2- site, C2- is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C2- site, C2- is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to two C2-, one S2-, and one O2- atom to form AsC2SO tetrahedra that share a cornercorner with one SnC2O3 trigonal bipyramid. The As–S bond length is 2.11 Å. The As–O bond length is 1.77 Å. In the second As3- site, As3- is bonded in a distorted tetrahedral geometry to two C2-, one S2-, and one O2- atom. The As–S bond length is 2.10 Å. The As–O bond length is 1.76 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As3- atom. In the second S2- site, S2- is bonded in a single-bond geometry to one As3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and one As3- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one As3- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ 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: 1697659
• Report Number(s): mp-1203137
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-H-O-S-Sn
Sn2As2H24C8S2O3
crystal structure