Materials Data on K3In3(PO4)4 by Materials Project
K3In3P4O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.62–3.21 Å. In the second 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 2.70–3.35 Å. In the third 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 2.67–3.29 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one InO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–O bond distances ranging from 2.11–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–O bond distances ranging from 2.10–2.25 Å. In the third In3+ site, In3+ is bonded to seven O2- atoms to form InO7 pentagonal bipyramids that share corners with three PO4 tetrahedra, an edgeedge with one InO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.42 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra and an edgeedge with one InO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two InO6 octahedra, a cornercorner with one InO7 pentagonal bipyramid, and an edgeedge with one InO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one InO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–45°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra, a cornercorner with one InO7 pentagonal bipyramid, and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom.