Materials Data on K2SiH4(NO)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285253· OSTI ID:1285253

K2SiH4(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.86–2.93 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one N3-, four H1+, and four O2- atoms. The K–N bond length is 3.04 Å. There are a spread of K–H bond distances ranging from 2.77–2.90 Å. There are a spread of K–O bond distances ranging from 2.73–2.92 Å. Si4+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Si–N bond length. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Si4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Si4+ 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: 1285253
• Report Number(s): mp-697910
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-N-O-Si
K2SiH4(NO)2
crystal structure