Materials Data on NaEr(PS3)2 by Materials Project
NaEr(PS3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.16 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–3.14 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Er3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom.