DOI: 10.17188/1283083
title: Materials Data on Na4PH5Se3O16 by Materials Project

description: Na4PH5Se3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with four SeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.67 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 2.34–2.63 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with five SeO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 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 (1.03 Å) and one longer (1.51 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 (1.03 Å) and one longer (1.54 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.42 Å) H–O bond length. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Se–O bond distances ranging from 1.63–1.76 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Se6+ atom to form distorted edge-sharing ONa3Se tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded to three Na1+ and one Se6+ atom to form distorted edge-sharing ONa3Se trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom.