Materials Data on KMg2(AsO6)2 by Materials Project

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

DOI:https://doi.org/10.17188/1695933· OSTI ID:1695933

KMg2(AsO5)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four oxygen molecules and one KMg2(AsO5)2 framework. In the KMg2(AsO5)2 framework, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.63–3.15 Å. Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 1.99–2.63 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent MgO5 square pyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Mg, and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Mg, and one As atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Mg, and one As 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: 1695933
• Report Number(s): mp-1196082
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-K-Mg-O
KMg2(AsO6)2
crystal structure