Materials Data on Ba2Tl2Zn3(NiO3)4 by Materials Project

Abstract

Ba2Zn3Tl2(NiO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.55 Å) and four longer (2.80 Å) Ba–O bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent NiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent NiO4 trigonal pyramids. There is two shorter (1.96 Å) and two longer (2.01 Å) Ni–O bond length. In the third Ni3+ site, Ni3+ is bonded to four O2- atoms to form distorted corner-sharing NiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.90–1.96 Å. In the fourth Ni3+ site, Ni3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.01 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent NiO4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.05 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent NiO4 trigonal pyramids. There are three shorter (2.05 Å) and one longer (2.06 Å) Zn–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tl–O bond distances ranging from 2.07–2.62 Å. In the second Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Tl–O bond distances ranging from 2.06–2.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ni3+ atoms to form distorted corner-sharing OBa2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to five Tl1+ atoms to form a mixture of distorted edge and corner-sharing OTl5 square pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and two equivalent Ni3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Zn2+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom.