Materials Data on Sr10Ga6O19 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1283616· OSTI ID:1283616

Sr10Ga6O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.38–2.59 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.91 Å. In the third 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 2.57–3.20 Å. In the fourth Sr2+ site, Sr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.47 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.99 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.14 Å. In the eighth 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 2.52–3.29 Å. In the ninth 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 2.57–3.16 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.14 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.89 Å. In the twelfth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.38–2.58 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.47 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.38–2.55 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.65 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.11 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.90 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.04 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.29 Å. In the twenty-first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.37–2.59 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.39–2.56 Å. In the twenty-third 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 2.51–3.28 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.37–2.58 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.90 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.91 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.38–2.56 Å. In the twenty-ninth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.03 Å. In the thirtieth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.10 Å. In the thirty-first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.39–2.56 Å. In the thirty-second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.08 Å. In the thirty-third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.11 Å. In the thirty-fourth 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 2.52–3.27 Å. In the thirty-fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.04 Å. In the thirty-sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.92 Å. In the thirty-seventh 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 2.57–3.19 Å. In the thirty-eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.11 Å. In the thirty-ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.22 Å. In the fortieth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.06 Å. There are twenty-four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three SrO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Ga–O bond distances ranging from 1.83–1.92 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three SrO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–51°. There is three shorter (1.86 Å) and one longer (1.90 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three SrO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Ga–O bond distances ranging from 1.83–1.92 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three SrO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Ga–O bond distances ranging from 1.83–1.92 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three SrO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ga–O bond distances ranging from 1.81–1.91 Å. In the eighteenth Ga3+ sit

• 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: 1283616
• Report Number(s): mp-680384
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-O-Sr
Sr10Ga6O19
crystal structure