U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KTiSi3O11 by Materials Project
Abstract
(KTiSi3O10)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KTiSi3O10 framework. In the KTiSi3O10 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211776
- 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; KTiSi3O11; K-O-Si-Ti
- OSTI Identifier:
- 1711131
- DOI:
- https://doi.org/10.17188/1711131
Citation Formats
The Materials Project. Materials Data on KTiSi3O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711131.
The Materials Project. Materials Data on KTiSi3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1711131
The Materials Project. 2020.
"Materials Data on KTiSi3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1711131. https://www.osti.gov/servlets/purl/1711131. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711131,
title = {Materials Data on KTiSi3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {(KTiSi3O10)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KTiSi3O10 framework. In the KTiSi3O10 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ti and one Si atom. In the third O site, O is bonded in a single-bond geometry to one K atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Ti, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ti and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms.},
doi = {10.17188/1711131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}