Title: Materials Data on Ti2N2O by Materials Project

Abstract

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 2.02–2.07 Å. Both Ti–O bond lengths are 2.03 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.09 Å) and one longer (2.15 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN5O pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.96–2.06more » Å. There are a spread of Ti–O bond distances ranging from 2.01–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN5O pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.02–2.08 Å. There are one shorter (1.99 Å) and one longer (2.10 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN5O pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.98–2.09 Å. Both Ti–O bond lengths are 2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN4O2 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN5O pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–N bond distances ranging from 1.97–2.08 Å. There are one shorter (2.12 Å) and one longer (2.14 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN4O2 pentagonal pyramids, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–N bond distances ranging from 1.96–2.13 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with four TiN3O3 octahedra, and edges with two TiN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–N bond distances ranging from 1.93–2.07 Å. Both Ti–O bond lengths are 2.16 Å. In the ninth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 pentagonal pyramids that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.08 Å) and one longer (2.14 Å) Ti–O bond lengths. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 2.01–2.07 Å. There are one shorter (2.00 Å) and one longer (2.06 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing TiN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.01–2.13 Å. The Ti–O bond length is 2.09 Å. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN5O pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–N bond distances ranging from 1.97–2.11 Å. The Ti–O bond length is 2.15 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN4O2 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN5O pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–N bond distances ranging from 1.97–2.12 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.08 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN4O2 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN5O pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–N bond distances ranging from 1.98–2.10 Å. There are one shorter (2.12 Å) and one longer (2.18 Å) Ti–O bond lengths. In the fifteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN4O2 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN5O pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 2.03–2.08 Å. The Ti–O bond length is 2.10 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–N bond distances ranging from 2.00–2.08 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners wi« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-776278

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; Ti2N2O; N-O-Ti

OSTI Identifier:

1304214

DOI:

https://doi.org/10.17188/1304214