Materials Data on Na10NbGaAs6 by Materials Project

Na10NbGaAs6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share a cornercorner with one GaAs4 tetrahedra, corners with two equivalent NbAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with four NaAs5 trigonal bipyramids, an edgeedge with one NbAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.99–3.42 Å. In the second Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share a cornercorner with one NbAs4 tetrahedra, corners with two equivalent GaAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with four NaAs5 trigonal bipyramids, an edgeedge with one NbAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.97–3.39 Å. In the third Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 2.99–3.31 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.02–3.26 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NbAs4 tetrahedra, corners with three equivalent NaAs4 tetrahedra, corners with three equivalent GaAs4 tetrahedra, corners with six NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.96–3.12 Å. In the sixth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent GaAs4 tetrahedra, corners with three equivalent NaAs4 tetrahedra, corners with three equivalent NbAs4 tetrahedra, corners with six NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.98–3.10 Å. In the seventh Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent NbAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.95–3.01 Å. In the eighth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent GaAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one NbAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are two shorter (2.94 Å) and two longer (2.97 Å) Na–As bond lengths. In the ninth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share a cornercorner with one NbAs4 tetrahedra, a cornercorner with one GaAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with six NaAs5 trigonal bipyramids, an edgeedge with one NbAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.12–3.40 Å. In the tenth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share a cornercorner with one NbAs4 tetrahedra, a cornercorner with one GaAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with six NaAs5 trigonal bipyramids, an edgeedge with one NbAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.05–3.36 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are three shorter (2.51 Å) and one longer (2.52 Å) Nb–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one NbAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Ga–As bond distances ranging from 2.51–2.63 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ga3+ atom. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to seven Na1+ and one Ga3+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to seven Na1+ and one Nb5+ atom. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+, one Nb5+, and one Ga3+ atom. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+, one Nb5+, and one Ga3+ atom.