Materials Data on K10NbInAs6 by Materials Project

Abstract

K10NbInAs6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.35–3.91 Å. In the second 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 3.40–3.69 Å. In the third K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with three equivalent NbAs4 tetrahedra, corners with five KAs4 tetrahedra, and an edgeedge with one InAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.31–3.53 Å. In the fourth K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with two equivalent KAs4 tetrahedra, corners with three equivalent InAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one NbAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.30–3.33 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.58 Å. In the sixth 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 3.36–3.71 Å. In the seventh 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 3.31–3.72 Å. In the eighth K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with two equivalent InAs4 tetrahedra, corners with three equivalent KAs4 tetrahedra, corners with three equivalent NbAs4 tetrahedra, and an edgeedge with one KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.41–3.62 Å. In the ninth 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 3.31–3.65 Å. In the tenth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.41–3.52 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share corners with six KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one InAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.53–2.56 Å. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with five KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one NbAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.74–2.83 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Nb5+, and one In3+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, one Nb5+, and one In3+ atom. In the fifth As3- site, As3- is bonded in a 7-coordinate geometry to seven K1+ and one In3+ atom. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom.