DOI: 10.17188/1683071
title: Materials Data on Nd3Er(WO4)6 by Materials Project

description: ErNd3(WO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Er3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 1.98–2.78 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.04–2.86 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.03–2.88 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.03–2.88 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.32 Å. In the second W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.27 Å. In the third W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.31 Å. In the fourth W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.30 Å. In the fifth W6+ site, W6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the sixth W6+ site, W6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Nd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Nd3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one W6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+ and two W6+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and two W6+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and two W6+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and two W6+ atoms.