Materials Data on K3P2H7O10 by Materials Project

Abstract

K3P2H7O10 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 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.89 Å. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.82 Å. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three H1+ and six O2- atoms. There are one shorter (2.80 Å) and two longer (2.93 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.77–3.07 Å. There are two 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 1.51–1.63 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 1.53–1.65 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms.