Materials Data on Ca3Mn2SbO9 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1751591· OSTI ID:1751591

Ca3Mn2SbO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first 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 2.36–2.81 Å. In the second 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 2.33–2.78 Å. In the third 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 2.35–2.72 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 2.34–2.77 Å. In the fifth 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 2.33–2.84 Å. In the sixth 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 2.31–2.74 Å. There are five inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the fifth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two Mn+4.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with four OCa2Sb2 tetrahedra and edges with three OCa2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted OCa2Sb2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with two equivalent OCa3Mn2 square pyramids and corners with four OCa2MnSb tetrahedra. In the ninth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Sb3+ atom to form distorted OCa2MnSb tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the tenth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2Sb2 tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one OCa3Mn2 square pyramid and corners with four OCa2MnSb tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Mn+4.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with four OCa2MnSb tetrahedra and an edgeedge with one OCa3Mn2 square pyramid. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Sb3+ atom.

• 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: 1751591
• Report Number(s): mp-1227969
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mn-O-Sb
Ca3Mn2SbO9
crystal structure