Materials Data on K2Ti(TeO4)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683007· OSTI ID:1683007

K2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.32 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te6+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1683007
• Report Number(s): mp-1223905
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-O-Te-Ti
K2Ti(TeO4)3
crystal structure