Materials Data on KTaW2O9 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674846· OSTI ID:1674846

KTaW2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.17–3.48 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.14–3.48 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.17 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three TaO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two TaO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of W–O bond distances ranging from 1.89–1.99 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two TaO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of W–O bond distances ranging from 1.89–2.00 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of W–O bond distances ranging from 1.89–1.96 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ 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: 1674846
• Report Number(s): mp-1223468
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-O-Ta-W
KTaW2O9
crystal structure