Materials Data on K5NaP3(HO4)3 by Materials Project
K5NaP3(HO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to one H1+ and ten O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.84–3.35 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to three H1+ and ten O2- atoms. There are a spread of K–H bond distances ranging from 2.79–3.12 Å. There are a spread of K–O bond distances ranging from 2.89–3.37 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.85 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.87 Å. There are a spread of K–O bond distances ranging from 2.72–3.27 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and ten O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.76–3.41 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 2.39–2.59 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two K1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Na1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four K1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom.