Materials Data on KP2(HO2)3 by Materials Project

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

DOI:https://doi.org/10.17188/1676485· OSTI ID:1676485

KP2(HO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.27 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ 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: 1676485
• Report Number(s): mp-1196962
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-O-P
KP2(HO2)3
crystal structure