Materials Data on SrCa5Mn4(GaO8)2 by Materials Project

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

DOI:https://doi.org/10.17188/1720355· OSTI ID:1720355

SrCa5Mn4(GaO8)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.14 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 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 2.31–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. There are two 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 MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OSrCa3Mn2 octahedra and corners with two equivalent OCa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OSrCa3Mn2 octahedra and corners with two equivalent OCa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. In the third O2- site, O2- is bonded to one Sr2+, three Ca2+, and two Mn+3.50+ atoms to form distorted OSrCa3Mn2 octahedra that share corners with two equivalent OSrCa3Mn2 octahedra, corners with two OCa2Ga2 tetrahedra, an edgeedge with one OSrCa3Mn2 octahedra, and faces with two equivalent OSrCa3Mn2 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. In the fourth O2- site, O2- is bonded to one Sr2+, three Ca2+, and two Mn+3.50+ atoms to form distorted OSrCa3Mn2 octahedra that share corners with two equivalent OSrCa3Mn2 octahedra, corners with two OCa2Ga2 tetrahedra, an edgeedge with one OSrCa3Mn2 octahedra, and faces with two equivalent OSrCa3Mn2 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Mn+3.50+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Mn+3.50+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ca2+, and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ca2+, and two Mn+3.50+ atoms.

• 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: 1720355
• Report Number(s): mp-1218239
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ga-Mn-O-Sr
SrCa5Mn4(GaO8)2
crystal structure