Title: Materials Data on Na4P4(H2O5)3 by Materials Project

Abstract

Na4P4(H2O5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five PO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.39–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging frommore » 2.38–2.58 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with five PO4 tetrahedra, edges with three NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra, corners with two PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with two PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two PO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-740750

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Na4P4(H2O5)3; H-Na-O-P

OSTI Identifier:

1287943

DOI:

https://doi.org/10.17188/1287943