Materials Data on K5BaTaP4 by Materials Project

K5BaTaP4 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 P3- atoms. There are a spread of K–P bond distances ranging from 3.36–3.59 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six P3- atoms. There are a spread of K–P bond distances ranging from 3.36–3.71 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 3.28–3.35 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 3.23–3.44 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 3.28–3.42 Å. Ba2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ba–P bond distances ranging from 3.25–3.47 Å. Ta5+ is bonded in a tetrahedral geometry to four P3- atoms. There are a spread of Ta–P bond distances ranging from 2.41–2.43 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Ta5+ atom. In the second P3- site, P3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Ta5+ atom. In the third P3- site, P3- is bonded in a 1-coordinate geometry to five K1+, two equivalent Ba2+, and one Ta5+ atom. In the fourth P3- site, P3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Ta5+ atom.