Materials Data on Na5P5(H9O7)2 by Materials Project

Abstract

Na5P5(H9O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PH2O2 tetrahedra, edges with two NaO6 octahedra, and faces with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with five PH2O2 tetrahedra, an edgeedge with one NaO6 octahedra, and faces with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with five PH2O2 tetrahedra, an edgeedge with one NaO6 octahedra, and faces with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PH2O2 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.40–2.58 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PH2O2 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. There are five inequivalent P+1.80+ sites. In the first P+1.80+ site, P+1.80+ is bonded to two H+0.78+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.52 Å. In the second P+1.80+ site, P+1.80+ is bonded to two H+0.78+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the third P+1.80+ site, P+1.80+ is bonded to two H+0.78+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the fourth P+1.80+ site, P+1.80+ is bonded to two H+0.78+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. In the fifth P+1.80+ site, P+1.80+ is bonded to two H+0.78+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–67°. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. There are eighteen inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the tenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one P+1.80+ atom. In the eleventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P+1.80+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P+1.80+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P+1.80+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P+1.80+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P+1.80+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P+1.80+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.78+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.78+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.78+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P+1.80+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P+1.80+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P+1.80+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P+1.80+ atom.