Materials Data on CaNd2Ti2ZnO9 by Materials Project

Abstract

CaNd2Ti2ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.81 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.83 Å. There are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.81 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.78 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.76 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.77 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Ti–O bond distances ranging from 1.89–2.34 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Ti–O bond distances ranging from 1.89–2.24 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Zn–O bond distances ranging from 2.10–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Zn–O bond distances ranging from 2.09–2.23 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Zn–O bond distances ranging from 2.11–2.14 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing ONd2TiZn tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing ONd2TiZn tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing ONd2TiZn tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OCaNdTiZn tetrahedra.