Materials Data on K4H4WC8(N4O)2 by Materials Project

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

DOI:https://doi.org/10.17188/1287832· OSTI ID:1287832

W(K2C4N4H2O)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four tungsten molecules and one K2C4N4H2O framework. In the K2C4N4H2O framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.14 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.12 Å. Both K–O bond lengths are 2.77 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.94–3.07 Å. The K–O bond length is 2.81 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C2+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ 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: 1287832
• Report Number(s): mp-735597
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-K-N-O-W
K4H4WC8(N4O)2
crystal structure