Title: Materials Data on Sr3Ta7Si(BiO4)9 by Materials Project

Abstract

Sr3Ta7Si(BiO4)9 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.71 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Ta–O bond distances ranging from 1.88–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Ta–O bond distances ranging from 1.88–2.11 Å. In the third Ta5+ site, Ta5+ is bonded to six O2-more » atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of Ta–O bond distances ranging from 1.87–2.17 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Ta–O bond distances ranging from 1.89–2.20 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Ta–O bond distances ranging from 1.85–2.22 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.08 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Ta–O bond distances ranging from 1.92–2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There is one shorter (1.66 Å) and three longer (1.70 Å) Si–O bond length. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.99 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.79 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.68 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.76 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.78 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.70 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.93 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.63 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ta5+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ta5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Ta5+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ta5+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Si4+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ta5+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Si4+, and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ta5+, and one Bi3+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ta5+, and one Bi3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms.« less

Publication Date:

2019-01-11

Other Number(s):

mp-1173237

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Bi-O-Si-Sr-Ta; Sr3Ta7Si(BiO4)9; crystal structure

OSTI Identifier:

1656315

DOI:

https://doi.org/10.17188/1656315