Materials Data on K5BaNbAs4 by Materials Project
K5BaNbAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.45–3.67 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.82 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.45 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.52 Å. In the fifth K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 trigonal pyramids that share corners with two equivalent NbAs4 tetrahedra, corners with two equivalent KAs4 trigonal pyramids, and an edgeedge with one NbAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.38–3.46 Å. Ba2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Ba–As bond distances ranging from 3.34–3.55 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share corners with two equivalent KAs4 trigonal pyramids and an edgeedge with one KAs4 trigonal pyramid. There are a spread of Nb–As bond distances ranging from 2.51–2.54 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Nb5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, two equivalent Ba2+, and one Nb5+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Nb5+ atom.