Materials Data on Tb14(PbSe8)3 by Materials Project

Abstract

Tb14(PbSe8)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted TbSe8 hexagonal bipyramids that share a cornercorner with one PbSe8 hexagonal bipyramid, edges with three equivalent TbSe8 hexagonal bipyramids, and faces with three PbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.89–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.28 Å. In the third Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted TbSe8 hexagonal bipyramids that share corners with four PbSe8 hexagonal bipyramids, edges with four TbSe8 hexagonal bipyramids, and faces with three PbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.89–3.17 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.25 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.90–3.30 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.24 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with four equivalent TbSe8 hexagonal bipyramids, edges with four equivalent PbSe8 hexagonal bipyramids, and faces with four TbSe8 hexagonal bipyramids. There are four shorter (3.06 Å) and four longer (3.21 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to eight Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with three TbSe8 hexagonal bipyramids, edges with two equivalent PbSe8 hexagonal bipyramids, and faces with four TbSe8 hexagonal bipyramids. There are a spread of Pb–Se bond distances ranging from 3.01–3.27 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tb3+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb3+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the seventh Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeTb5 square pyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tb3+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tb3+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the eleventh Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 square pyramids. In the twelfth Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeTb5 square pyramids.