Materials Data on K2HI2ClO6 by Materials Project

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

DOI:https://doi.org/10.17188/1287717· OSTI ID:1287717

K2HO6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. There are one shorter (3.22 Å) and one longer (3.33 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.17 Å. There are one shorter (3.22 Å) and one longer (3.31 Å) K–Cl bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.96 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.96 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.51 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.09 Å. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.07 Å. Cl1- is bonded in a 6-coordinate geometry to four K1+ and two I5+ 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: 1287717
• Report Number(s): mp-733853
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-H-I-K-O
K2HI2ClO6
crystal structure