Materials Data on Sr7CaTi5Mn3O20 by Materials Project

Dataset · Tue Jun 05 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1475779· OSTI ID:1475779

Sr7CaTi5Mn3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.10 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.20 Å. In the 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 2.47–3.04 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.10 Å. In the sixth 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 2.51–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.14 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 2.51–2.82 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.19 Å. In the tenth 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 2.49–2.91 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.09 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.18 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.92 Å. In the fourteenth 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 2.47–2.90 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.21 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.06 Å. In the seventeenth 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 2.48–2.90 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.16 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.21 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.13 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.14 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.14 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.16 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.21 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.11 Å. In the twenty-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 2.55–3.01 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.20 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.92 Å. There are twenty inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–O bond distances ranging from 1.92–2.36 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Ti–O bond distances ranging from 1.87–2.52 Å. In the fourth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Ti–O bond distances ranging from 1.89–2.39 Å. In the fifth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the sixth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the seventh Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ti–O bond distances ranging from 1.94–2.31 Å. In the eighth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the ninth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. In the tenth Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the eleventh Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the twelfth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Ti–O bond distances ranging from 1.87–2.54 Å. In the thirteenth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Ti–O bond distances ranging from 1.90–2.40 Å. In the fourteenth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the fifteenth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the sixteenth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.44 Å. In the seventeenth Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.83–1.85 Å. In the eighteenth Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Ti–O bond distances ranging from 1.83–1.88 Å. In the nineteenth Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ti–O bond distances ranging from 1.86–1.93 Å. In the twentieth Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–3

• 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: 1475779
• Report Number(s): mp-1076202
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mn-O-Sr-Ti
Sr7CaTi5Mn3O20
crystal structure