DOI: 10.17188/1291116
title: Materials Data on KPHO3F by Materials Project

description: KPHO3F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.66–3.01 Å. There are one shorter (2.96 Å) and two longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. The K–F bond length is 2.82 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.75–2.93 Å. The K–F bond length is 3.10 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. The K–F bond length is 2.78 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.50 Å) and one longer (1.60 Å) P–O bond length. The P–F bond length is 1.62 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. The P–F bond length is 1.63 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.51 Å) and one longer (1.57 Å) P–O bond length. The P–F bond length is 1.61 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. The P–F bond length is 1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 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 (1.05 Å) and one longer (1.49 Å) H–O bond length. In the fourth 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one 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 distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. 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 distorted single-bond geometry to three K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two K1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom.