DOI: 10.17188/1688823
title: Materials Data on Na5P3(H14O11)2 by Materials Project

description: Na5P3(H14O11)2 crystallizes in the triclinic P-1 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 distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the third Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H+0.86+ and five O2- atoms. The Na–H bond length is 2.37 Å. There are a spread of Na–O bond distances ranging from 2.28–2.51 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twenty-eight inequivalent H+0.86+ sites. In the first H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fifth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H+0.86+ site, H+0.86+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the eighth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the twelfth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the sixteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the twenty-first H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-second H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-third H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fourth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fifth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-sixth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-seventh H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-eighth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and two H+0.86+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one P5+, and two H+0.86+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H+0.86+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H+0.86+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.86+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H+0.86+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.86+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.86+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.86+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.86+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.86+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.86+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H+0.86+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.86+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.86+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.86+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.86+ atoms.