Materials Data on NdTe2BrO5 by Materials Project

Abstract

NdTe2O5Br crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.94 Å) and four longer (2.13 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.14 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms.