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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K9(NbAs3)2 by Materials Project

K9(NbAs3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are nine 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 3.32–3.56 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 3.27–3.73 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.27–3.76 Å. In the fourth 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 3.41–3.67 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to one K1+ and three As3- atoms. The K–K bond length is 3.46 Å. There are a spread of K–As bond distances ranging from 3.29–3.44 Å. In the sixth 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 3.37–3.74 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 3.23–3.69 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.25–3.76 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and five As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.74 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.52–2.58 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.60 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to six K1+ and two Nb+4.50+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb+4.50+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb+4.50+ atom. In the fourth As3- site, As3- is bonded in a 2-coordinate geometry to six K1+ and two Nb+4.50+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+ and one Nb+4.50+ atom. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAs3 by Materials Project

NbAs3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb3+ is bonded to twelve As1- atoms to form NbAs12 cuboctahedra that share corners with four equivalent NbAs12 cuboctahedra, edges with eight equivalent NbAs12 cuboctahedra, edges with sixteen equivalent AsNb4As8 cuboctahedra, faces with four equivalent NbAs12 cuboctahedra, and faces with eight equivalent AsNb4As8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (3.03 Å) Nb–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to four equivalent Nb3+ and eight As1- atoms to form distorted AsNb4As8 cuboctahedra that share corners with twelve equivalent AsNb4As8 cuboctahedra, edges with eight equivalent NbAs12 cuboctahedra, edges with eight equivalent AsNb4As8 cuboctahedra, faces with four equivalent NbAs12 cuboctahedra, and faces with ten equivalent AsNb4As8 cuboctahedra. There are four shorter (2.81 Å) and four longer (3.03 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a square co-planar geometry to four equivalent Nb3+ and eight equivalent As1- atoms.

36 MATERIALS SCIENCE↗