DOI: 10.17188/1739512
title: Materials Data on K2GaP2H3(O4F)2 by Materials Project

description: K2GaP2H3(O4F)2 crystallizes in the monoclinic P2_1 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 five O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.73–2.90 Å. There are one shorter (2.75 Å) and one longer (2.76 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.73–2.88 Å. There are one shorter (2.73 Å) and one longer (2.79 Å) K–F bond lengths. Ga3+ is bonded to four O2- and two F1- atoms to form GaO4F2 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.01 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Ga–F bond length. There are two 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 GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.60 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, 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 two K1+, one P5+, and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ga3+, and one H1+ atom.