Materials Data on CdRe2H8C2S2(NO2)4 by Materials Project

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

DOI:https://doi.org/10.17188/1689499· OSTI ID:1689499

Re2CdC2H8S2(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Re2CdC2H8S2(NO2)4 ribbons oriented in the (1, 0, 0) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CdS2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. Cd2+ is bonded to two equivalent S2- and four O2- atoms to form CdS2O4 octahedra that share corners with four equivalent ReO4 tetrahedra. Both Cd–S bond lengths are 2.52 Å. There are two shorter (2.48 Å) and two longer (2.54 Å) Cd–O bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ 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: 1689499
• Report Number(s): mp-1203521
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cd-H-N-O-Re-S
CdRe2H8C2S2(NO2)4
crystal structure