Materials Data on K3Na3TeP6(HO4)6 by Materials Project

Abstract

K3Na3P6Te(HO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 3.01 Å. There are a spread of K–O bond distances ranging from 2.77–3.25 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 2.70–3.20 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.83–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, two H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one P5+ atom.