Materials Data on Nd2UTe5 by Materials Project

Abstract

UNd2Te5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to seven Te2- atoms to form distorted UTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent NdTe7 pentagonal bipyramids, edges with two equivalent UTe7 pentagonal bipyramids, edges with four equivalent NdTe7 pentagonal bipyramids, and faces with two equivalent UTe7 pentagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.22–3.28 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of U–Te bond distances ranging from 3.21–3.26 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.34 Å. In the second Nd3+ site, Nd3+ is bonded to seven Te2- atoms to form distorted NdTe7 pentagonal bipyramids that share corners with eight NdTe7 pentagonal bipyramids, edges with two equivalent NdTe7 pentagonal bipyramids, edges with four equivalent UTe7 pentagonal bipyramids, and faces with two equivalent NdTe7 pentagonal bipyramids. There are a spread of Nd–Te bond distances ranging from 3.21–3.40 Å. In the third Nd3+ site, Nd3+ is bonded to seven Te2- atoms to form distorted NdTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent NdTe7 pentagonal bipyramids, edges with two equivalent NdTe7 pentagonal bipyramids, and faces with two equivalent NdTe7 pentagonal bipyramids. There are a spread of Nd–Te bond distances ranging from 3.23–3.36 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NdTe7 pentagonal bipyramids. There are a spread of Nd–Te bond distances ranging from 3.22–3.31 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing TeNd5 trigonal bipyramids. In the second Te2- site, Te2- is bonded to four equivalent U4+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing TeNdU4 trigonal bipyramids. In the third Te2- site, Te2- is bonded to four equivalent U4+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing TeNdU4 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing TeNd5 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Nd3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Nd3+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Nd3+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.12 Å. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Nd3+ atoms. In the tenth Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Nd3+, and four equivalent Te2- atoms.