Materials Data on Na4ZnSe3 by Materials Project

Abstract

Na4ZnSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.87–3.62 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.05–3.32 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.33–3.07 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.62 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two Se2- atoms. There are one shorter (2.02 Å) and one longer (3.18 Å) Na–Se bond lengths. In the sixth Na1+ site, Na1+ is bonded in a distorted water-like geometry to two Se2- atoms. There are one shorter (1.89 Å) and one longer (2.52 Å) Na–Se bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Zn2+ and three Se2- atoms. The Na–Zn bond length is 2.74 Å. There are a spread of Na–Se bond distances ranging from 2.50–3.51 Å. In the eighth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 1.88–3.40 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to one Na1+ and three Se2- atoms. There are a spread of Zn–Se bond distances ranging from 1.79–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Zn–Se bond distances ranging from 1.61–2.38 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted linear geometry to six Na1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a distorted linear geometry to two Na1+ and one Zn2+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Na1+ and one Zn2+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Na1+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Na1+ and one Zn2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Na1+ and one Zn2+ atom.