Materials Data on K3AlP2 by Materials Project

Abstract

K3AlP2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to six P3- atoms. There are a spread of K–P bond distances ranging from 3.23–3.53 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of K–P bond distances ranging from 3.30–3.60 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.17–3.42 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.10–3.38 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.24–3.44 Å. In the sixth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.22–3.64 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.18–3.39 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to three P3- atoms. There are a spread of K–P bond distances ranging from 3.32–3.71 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.26–3.55 Å. In the tenth K1+ site, K1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.43–3.76 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.26–3.57 Å. In the twelfth K1+ site, K1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.26–3.76 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four P3- atoms to form edge-sharing AlP4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.46 Å) Al–P bond lengths. In the second Al3+ site, Al3+ is bonded to four P3- atoms to form edge-sharing AlP4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.50 Å) Al–P bond lengths. In the third Al3+ site, Al3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Al–P bond distances ranging from 2.27–2.38 Å. In the fourth Al3+ site, Al3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Al–P bond distances ranging from 2.26–2.37 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to seven K1+ and two Al3+ atoms. In the second P3- site, P3- is bonded in a 2-coordinate geometry to seven K1+ and two equivalent Al3+ atoms. In the third P3- site, P3- is bonded in a 2-coordinate geometry to six K1+ and two Al3+ atoms. In the fourth P3- site, P3- is bonded in a 2-coordinate geometry to six K1+ and two equivalent Al3+ atoms. In the fifth P3- site, P3- is bonded in a 1-coordinate geometry to six K1+ and one Al3+ atom. In the sixth P3- site, P3- is bonded in a 1-coordinate geometry to seven K1+ and one Al3+ atom. In the seventh P3- site, P3- is bonded in a 4-coordinate geometry to six K1+ and two Al3+ atoms. In the eighth P3- site, P3- is bonded in a 2-coordinate geometry to five K1+ and two Al3+ atoms.