Materials Data on NdTa3O9 by Materials Project

Abstract

NdTa3O9 crystallizes in the triclinic P1 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 NdO12 cuboctahedra that share corners with three NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.62–2.90 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with three NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.84 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ta–O bond distances ranging from 1.91–2.10 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms.