Materials Data on Ba3Er2(PS4)4 by Materials Project
Ba3Er2(PS4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.31–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.59 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.74–3.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Er3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Er3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Er3+, and one P5+ atom.