Materials Data on Ce7Ti4(Se2O)6 by Materials Project
Ce7Ti4(Se2O)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.25 Å. There are two shorter (2.37 Å) and one longer (2.48 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.02–3.19 Å. There are two shorter (2.34 Å) and one longer (2.43 Å) Ce–O bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to six Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 2.99–3.20 Å. There are two shorter (2.41 Å) and one longer (2.59 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to six Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.12–3.21 Å. There are two shorter (2.35 Å) and one longer (2.45 Å) Ce–O bond lengths. In the fifth Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 2.98–3.12 Å. There are two shorter (2.34 Å) and one longer (2.49 Å) Ce–O bond lengths. In the sixth Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.04–3.12 Å. There are two shorter (2.30 Å) and one longer (2.40 Å) Ce–O bond lengths. In the seventh Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.91–3.21 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) Ti–Se bond lengths. Both Ti–O bond lengths are 1.95 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to five Se2- and one O2- atom to form distorted edge-sharing TiSe5O octahedra. There are a spread of Ti–Se bond distances ranging from 2.46–2.66 Å. The Ti–O bond length is 1.98 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded in a distorted single-bond geometry to five Se2- and one O2- atom. There are a spread of Ti–Se bond distances ranging from 2.58–2.71 Å. The Ti–O bond length is 1.91 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to four Se2- and two O2- atoms to form distorted edge-sharing TiSe4O2 octahedra. There are two shorter (2.61 Å) and two longer (2.68 Å) Ti–Se bond lengths. There is one shorter (1.96 Å) and one longer (1.97 Å) Ti–O bond length. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Ti+3.75+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ti+3.75+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ce3+ and two equivalent Ti+3.75+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Ti+3.75+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ce3+ and two equivalent Ti+3.75+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Ti+3.75+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Ti+3.75+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Ti+3.75+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Ti+3.75+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ce3+ and two equivalent Ti+3.75+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce3+ and one Ti+3.75+ atom to form a mixture of distorted edge and corner-sharing OCe3Ti tetrahedra. In the second O2- site, O2- is bonded to three Ce3+ and one Ti+3.75+ atom to form a mixture of distorted edge and corner-sharing OCe3Ti tetrahedra. In the third O2- site, O2- is bonded to three Ce3+ and one Ti+3.75+ atom to form a mixture of distorted edge and corner-sharing OCe3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Ce3+ and one Ti+3.75+ atom to form a mixture of distorted edge and corner-sharing OCe3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Ce3+ and one Ti+3.75+ atom to form a mixture of distorted edge and corner-sharing OCe3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Ce3+ and one Ti+3.75+ atom to form a mixture of distorted edge and corner-sharing OCe3Ti tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1750381
- Report Number(s):
- mp-1227542
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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