Materials Data on KP2(HO2)4 by Materials Project

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

DOI:https://doi.org/10.17188/1719615· OSTI ID:1719615

KP2(HO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.80–2.93 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.45 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one P and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one P, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one P, and one H atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one P, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one P, and one H atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one P and one H 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: 1719615
• Report Number(s): mp-1211785
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-O-P
KP2(HO2)4
crystal structure