Materials Data on Gd2Br3N by Materials Project

Abstract

Gd2NBr3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.84–3.33 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.25 Å) and one longer (2.30 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.95–3.17 Å. In the third Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.86–3.20 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.98–3.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. In the second N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ atoms.