Materials Data on Na2Sr3P4 by Materials Project

Abstract

Na2Sr3P4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five P2- atoms to form distorted NaP5 square pyramids that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, and faces with four SrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–P bond distances ranging from 2.92–3.30 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Na–P bond distances ranging from 2.98–3.12 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P2- atoms to form SrP6 octahedra that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, edges with three SrP6 octahedra, a faceface with one SrP6 octahedra, and faces with two equivalent NaP5 square pyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sr–P bond distances ranging from 3.12–3.18 Å. In the second Sr2+ site, Sr2+ is bonded to six P2- atoms to form SrP6 octahedra that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, edges with three SrP6 octahedra, a faceface with one SrP6 octahedra, and faces with two equivalent NaP5 square pyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sr–P bond distances ranging from 3.13–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Sr–P bond distances ranging from 3.00–3.11 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 9-coordinate geometry to three Na1+, five Sr2+, and one P2- atom. The P–P bond length is 2.27 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to two Na1+, five Sr2+, and one P2- atom. The P–P bond length is 2.31 Å. In the third P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one P2- atom. The P–P bond length is 2.28 Å. In the fourth P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one P2- atom.