Materials Data on K2MgH4(I2O7)2 by Materials Project

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

DOI:https://doi.org/10.17188/1729398· OSTI ID:1729398

K2MgH4(O7I2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.24 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.78 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.75 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Mg2+, and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- 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: 1729398
• Report Number(s): mp-1223767
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-I-K-Mg-O
K2MgH4(I2O7)2
crystal structure