Materials Data on KNa3WO5 by Materials Project

Dataset · Tue Jul 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1273588· OSTI ID:1273588

KNa3WO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one WO5 trigonal bipyramid, corners with five NaO5 trigonal bipyramids, edges with two equivalent WO5 trigonal bipyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, corners with five equivalent WO5 trigonal bipyramids, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with seven NaO5 trigonal bipyramids and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.86–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one W6+ atom. In the second O2- site, O2- is bonded to four Na1+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ONa4W trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one W6+ 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: 1273588
• Report Number(s): mp-566869
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Na-O-W
KNa3WO5
crystal structure