Materials Data on AsC2N(OF3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1268651· OSTI ID:1268651

C2AsN(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2AsN(OF3)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N3-, one O2-, and one F1- atom. The C–N bond length is 1.34 Å. The C–O bond length is 1.24 Å. The C–F bond length is 1.32 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.24 Å. The C–O bond length is 1.16 Å. As5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The As–O bond length is 2.07 Å. There are a spread of As–F bond distances ranging from 1.74–1.76 Å. N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one As5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ 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: 1268651
• Report Number(s): mp-555133
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-F-N-O
AsC2N(OF3)2
crystal structure