Materials Data on Na2Zn(SO4)2 by Materials Project

Abstract

Na2Zn(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. All Na–O bond lengths are 2.39 Å. In the second 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 2.27–2.79 Å. In the third 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 2.42–2.88 Å. In the fourth 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 2.29–2.96 Å. In the fifth 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 2.39–2.72 Å. In the sixth 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 2.34–2.87 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.18 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zn2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Zn2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one S6+ atom.