Materials Data on V2CuH14C2N2(OF2)4 by Materials Project

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

DOI:https://doi.org/10.17188/1711282· OSTI ID:1711282

V2CuC2N2H14(OF2)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one V2CuC2N2H14(OF2)4 ribbon oriented in the (1, 0, 0) direction. V+3.50+ is bonded to one O2- and five F1- atoms to form distorted VOF5 octahedra that share corners with two equivalent CuO2F4 octahedra and an edgeedge with one VOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.95–2.20 Å. Cu1+ is bonded to two equivalent O2- and four F1- atoms to form CuO2F4 octahedra that share corners with four equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. Both Cu–O bond lengths are 1.98 Å. There are two shorter (1.93 Å) and two longer (2.40 Å) Cu–F bond lengths. C is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a distorted tetrahedral geometry to one C and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. 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 C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.50+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one V+3.50+, one Cu1+, and one H1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one V+3.50+ and one Cu1+ atom. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+3.50+ 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: 1711282
• Report Number(s): mp-1195565
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cu-F-H-N-O-V
V2CuH14C2N2(OF2)4
crystal structure