Materials Data on Sr12Mn6O23 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1295536· OSTI ID:1295536

Sr12Mn6O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.51–2.86 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 2.48–2.71 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 2.55–2.90 Å. In the 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 2.55–2.87 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 2.52–2.89 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 2.46–2.71 Å. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There is four shorter (1.94 Å) and two longer (1.97 Å) Mn–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Mn+3.67+ atoms to form distorted OSr4Mn2 octahedra that share corners with seven OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with five OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr5Mn octahedra, edges with six OSr5Mn octahedra, and faces with three OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Mn+3.67+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr5Mn octahedra, edges with five OSr5Mn octahedra, and faces with three OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+3.67+ atoms to form distorted OSr4Mn2 octahedra that share corners with eight OSr5Mn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–56°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Mn+3.67+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr5Mn octahedra, edges with five OSr5Mn octahedra, and faces with two equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr5Mn octahedra, edges with four OSr5Mn octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

• 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: 1295536
• Report Number(s): mp-764995
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mn-O-Sr
Sr12Mn6O23
crystal structure