Materials Data on Sn2H12C4Cl2O by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1722757· OSTI ID:1722757

Sn2C4H12OCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Sn2C4H12OCl2 clusters. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two C4-, two equivalent O2-, and one Cl1- atom to form distorted edge-sharing SnC2ClO2 trigonal bipyramids. There are one shorter (2.14 Å) and one longer (2.15 Å) Sn–C bond lengths. There are one shorter (2.09 Å) and one longer (2.18 Å) Sn–O bond lengths. The Sn–Cl bond length is 2.68 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to two C4-, one O2-, and two Cl1- atoms. Both Sn–C bond lengths are 2.15 Å. The Sn–O bond length is 2.08 Å. There are one shorter (2.48 Å) and one longer (2.79 Å) Sn–Cl bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- 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 C4- site, C4- 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 C4- site, C4- 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 fourth C4- site, C4- 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. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Sn4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ 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: 1722757
• Report Number(s): mp-1203168
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-O-Sn
Sn2H12C4Cl2O
crystal structure