Materials Data on Er3S2OF3 by Materials Project

Abstract

Er3S2OF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Er–O bond lengths are 2.28 Å. There are a spread of Er–F bond distances ranging from 2.28–2.34 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2-, one O2-, and one F1- atom. There are a spread of Er–S bond distances ranging from 2.75–2.91 Å. The Er–O bond length is 2.15 Å. The Er–F bond length is 2.28 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2- and two F1- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.86 Å. Both Er–F bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. O2- is bonded in a 3-coordinate geometry to three Er3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms.