Materials Data on K2LiTa6(PO8)3 by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1284011· OSTI ID:1284011

K2LiTa6(PO8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.47 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.47 Å. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.12 Å) Li–O bond lengths. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Ta–O bond distances ranging from 1.89–2.11 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Ta–O bond distances ranging from 1.89–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Ta–O bond distances ranging from 1.90–2.20 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of Ta–O bond distances ranging from 1.89–2.09 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Ta–O bond distances ranging from 1.88–2.22 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of Ta–O bond distances ranging from 1.89–2.21 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ta5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ta5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ta5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ta5+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ta5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two Ta5+ 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: 1284011
• Report Number(s): mp-684817
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Li-O-P-Ta
K2LiTa6(PO8)3
crystal structure