DOI: 10.17188/1283771
title: Materials Data on NaCoPO4 by Materials Project

description: NaCoPO4 is Chalcostibite-derived structured and crystallizes in the hexagonal P6_5 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.97 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 2.29–2.89 Å. In the third 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 2.31–2.88 Å. In the fourth 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 2.31–2.87 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.00 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. In the fourth Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.99–2.50 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 CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Co2+, and one P5+ atom.