DOI: 10.17188/1682923
title: Materials Data on NdTa3O9 by Materials Project

description: NdTa3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.89 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.93 Å. In the third Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.50–2.89 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.96 Å. There are twelve inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Ta–O bond distances ranging from 1.89–2.19 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Ta–O bond distances ranging from 1.89–2.19 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–24°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–24°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ta–O bond distances ranging from 1.88–2.23 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ta–O bond distances ranging from 1.88–2.23 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. There are thirty-five 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 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Nd3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to one Nd3+ and two Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms.