Materials Data on Ba2Ta15O32 by Materials Project
Ba2Ta15O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent BaO12 cuboctahedra, edges with three TaO6 octahedra, edges with three TaO5 square pyramids, and faces with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ba–O bond distances ranging from 2.89–3.23 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent BaO12 cuboctahedra, edges with three TaO6 octahedra, edges with three TaO5 square pyramids, and faces with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ba–O bond distances ranging from 2.89–3.23 Å. There are fifteen inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.10 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the fourth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.11 Å. In the fifth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.11 Å. In the sixth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the seventh Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six BaO12 cuboctahedra and corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the eighth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the ninth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the tenth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the eleventh Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the twelfth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the thirteenth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 2.06–2.23 Å. In the fourteenth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with three TaO5 square pyramids, and edges with three TaO5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are three shorter (1.95 Å) and three longer (2.09 Å) Ta–O bond lengths. In the fifteenth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with three TaO5 square pyramids, and edges with three TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–43°. There are three shorter (1.95 Å) and three longer (2.09 Å) Ta–O bond lengths. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms.
- 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:
- 1741144
- Report Number(s):
- mp-1228578
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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