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Title: Materials Data on Ca2Ti6N2O11 by Materials Project

Abstract

Ca2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.96 Å. There are two shorter (2.51 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to one N3- and nine O2- atoms. The Ca–N bond length is 2.92 Å. There are a spread of Ca–O bond distances ranging from 2.47–3.05 Å. There are six inequivalent Ti4+ sites. In the first 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 1.80–2.37 Å. In the second 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 1.81–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with two equivalent TiN3O3 octahedra and edges with four TiNO5 octahedra. The corner-sharing octahedral tilt angles are 22°. Theremore » is one shorter (1.90 Å) and two longer (1.94 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.94–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiN3O3 octahedra and an edgeedge with one TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the fifth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with two equivalent TiNO5 octahedra and edges with four TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 29°. The Ti–N bond length is 2.08 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.29 Å. In the sixth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with three TiN3O3 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are two shorter (1.94 Å) and one longer (2.09 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and four Ti4+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to one Ca2+ and three Ti4+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OCa2Ti2 tetrahedra and corners with three OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and two Ti4+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with two equivalent OCa2Ti2 tetrahedra and corners with two equivalent OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-776452
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2Ti6N2O11; Ca-N-O-Ti
OSTI Identifier:
1304275
DOI:
10.17188/1304275

Citation Formats

The Materials Project. Materials Data on Ca2Ti6N2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304275.
The Materials Project. Materials Data on Ca2Ti6N2O11 by Materials Project. United States. doi:10.17188/1304275.
The Materials Project. 2020. "Materials Data on Ca2Ti6N2O11 by Materials Project". United States. doi:10.17188/1304275. https://www.osti.gov/servlets/purl/1304275. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304275,
title = {Materials Data on Ca2Ti6N2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.96 Å. There are two shorter (2.51 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to one N3- and nine O2- atoms. The Ca–N bond length is 2.92 Å. There are a spread of Ca–O bond distances ranging from 2.47–3.05 Å. There are six inequivalent Ti4+ sites. In the first 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 1.80–2.37 Å. In the second 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 1.81–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with two equivalent TiN3O3 octahedra and edges with four TiNO5 octahedra. The corner-sharing octahedral tilt angles are 22°. There is one shorter (1.90 Å) and two longer (1.94 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.94–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiN3O3 octahedra and an edgeedge with one TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the fifth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with two equivalent TiNO5 octahedra and edges with four TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 29°. The Ti–N bond length is 2.08 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.29 Å. In the sixth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with three TiN3O3 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are two shorter (1.94 Å) and one longer (2.09 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and four Ti4+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to one Ca2+ and three Ti4+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OCa2Ti2 tetrahedra and corners with three OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and two Ti4+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with two equivalent OCa2Ti2 tetrahedra and corners with two equivalent OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two Ti4+ atoms.},
doi = {10.17188/1304275},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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