Materials Data on NdTe2Se by Materials Project

Abstract

NdSeTe2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NdSeTe2 sheets oriented in the (0, 1, 0) direction. Nd3+ is bonded in a 5-coordinate geometry to four Te1- and five equivalent Se1- atoms. All Nd–Te bond lengths are 3.42 Å. There are one shorter (3.01 Å) and four longer (3.12 Å) Nd–Se bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.04 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. Se1- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 square pyramids.