DOI: 10.17188/1284045
title: Materials Data on KNaZr2Be(PO4)4 by Materials Project

description: KNaBeZr2(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.39 Å. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.91 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.56–1.70 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.99–2.30 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 a cornercorner with one BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.79 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zr4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one O2- atom. The O–O bond length is 1.48 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, one Zr4+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Be2+, one Zr4+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms.