Title: Materials Data on TiNiO3 by Materials Project

Abstract

NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the fourthmore » Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ti–O bond distances ranging from 1.85–2.21 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with four TiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.26 Å. There are ten inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six NiO6 octahedra, an edgeedge with one TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Ni–O bond distances ranging from 1.98–2.25 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Ni–O bond distances ranging from 1.98–2.24 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with five TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.10 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.17 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Ni–O bond distances ranging from 2.02–2.15 Å. In the tenth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.05–2.16 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Ni2+ atoms to form distorted OTiNi3 trigonal pyramids that share corners with two OTi2Ni2 trigonal pyramids and edges with three OTiNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share corners with six OTi2Ni2 trigonal pyramids and edges with two OTiNi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Ni2+ atoms. In the sixth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Ti4+ and three Ni2+ atoms to form distorted OTiNi3 trigonal pyramids that share corners with four OTi2Ni2 trigonal pyramids and edges with two equivalent OTiNi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fifteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-third O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the twenty-ninth O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form distorted OTi3Ni trigonal pyramids that share corners with three OTi2Ni2 trigonal pyramids and an edgeedge with one OTi3Ni trigonal pyramid. In the thirtieth O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids.« less

Authors:

The Materials Project

Publication Date:

Tue Jul 14 00:00:00 EDT 2020

Other Number(s):

mp-698587

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; TiNiO3; Ni-O-Ti

OSTI Identifier:

1285384

DOI:

https://doi.org/10.17188/1285384