DOI: 10.17188/1655754
title: Materials Data on K3NaP4(H2O7)2 by Materials Project

description: K3NaP4(H2O7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.41 Å. In the second 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 2.77–3.15 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.81 Å. There are a spread of K–O bond distances ranging from 2.84–3.20 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.43 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 two equivalent NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.39 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom.