Materials Data on K4GeH4N2O3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287118· OSTI ID:1287118

K4GeN2H4O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The K–N bond length is 2.89 Å. There are a spread of K–O bond distances ranging from 2.62–2.85 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.00 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3-, four H1+, and three O2- atoms. There are one shorter (2.78 Å) and one longer (2.86 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.80–2.97 Å. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. Ge4+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Ge–N bond length is 1.96 Å. All Ge–O bond lengths are 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one K1+, one Ge4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a water-like geometry to two K1+ 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 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 two equivalent K1+ and one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ge4+ 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: 1287118
• Report Number(s): mp-720197
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-H-K-N-O
K4GeH4N2O3
crystal structure