DOI: 10.17188/1271791
title: Materials Data on Na3Ga(PO4)2 by Materials Project

description: Na3Ga(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.32–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.57 Å. In the third 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 2.27–2.38 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one GaO5 trigonal bipyramid, and an edgeedge with one GaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.55 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.97 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.89–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.92–2.02 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 two equivalent NaO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 trigonal bipyramid and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids and corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ga3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom.