DOI: 10.17188/1680347
title: Materials Data on K3Al(PO4)2 by Materials Project

description: K3Al(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.24 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.01 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.02 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two AlO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one KO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.35 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.08 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.14 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.11 Å. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.35 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and an edgeedge with one KO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom.