Materials Data on ScMn2SbO6 by Materials Project

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

DOI:https://doi.org/10.17188/1721912· OSTI ID:1721912

ScMn2SbO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Sc–O bond distances ranging from 2.09–2.23 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Sc–O bond distances ranging from 2.05–2.33 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.44 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with three ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Mn–O bond distances ranging from 2.14–2.31 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with three ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Mn–O bond distances ranging from 2.14–2.36 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.41 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two ScO6 pentagonal pyramids, corners with two MnO6 pentagonal pyramids, edges with two ScO6 pentagonal pyramids, and edges with two MnO6 pentagonal pyramids. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two ScO6 pentagonal pyramids, corners with two MnO6 pentagonal pyramids, edges with two ScO6 pentagonal pyramids, and edges with two MnO6 pentagonal pyramids. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+, one Mn2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OSc2MnSb trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sc3+, two Mn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to one Sc3+, two Mn2+, and one Sb5+ atom to form OScMn2Sb trigonal pyramids that share corners with four OScMn2Sb tetrahedra, corners with four OSc2MnSb trigonal pyramids, and edges with three OScMn2Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to one Sc3+, two Mn2+, and one Sb5+ atom to form distorted OScMn2Sb trigonal pyramids that share corners with two equivalent OScMn2Sb tetrahedra, corners with five OSc2MnSb trigonal pyramids, and edges with three OSc2MnSb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Sc3+, two Mn2+, and one Sb5+ atom to form distorted OScMn2Sb trigonal pyramids that share corners with six OScMn2Sb trigonal pyramids, an edgeedge with one OScMn2Sb tetrahedra, and edges with two OSc2MnSb trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn2+ and one Sb5+ atom to form distorted OMn3Sb trigonal pyramids that share corners with two equivalent OScMn2Sb tetrahedra, corners with five OScMn2Sb trigonal pyramids, an edgeedge with one OScMn2Sb tetrahedra, and edges with two OSc2MnSb trigonal pyramids. In the seventh O2- site, O2- is bonded to two Sc3+, one Mn2+, and one Sb5+ atom to form distorted OSc2MnSb trigonal pyramids that share corners with five OSc2MnSb trigonal pyramids, edges with two OScMn2Sb tetrahedra, and an edgeedge with one OScMn2Sb trigonal pyramid. In the eighth O2- site, O2- is bonded to one Sc3+, two Mn2+, and one Sb5+ atom to form distorted OScMn2Sb tetrahedra that share corners with five OSc2MnSb trigonal pyramids, an edgeedge with one OScMn2Sb tetrahedra, and edges with two OScMn2Sb trigonal pyramids. In the ninth O2- site, O2- is bonded to one Sc3+, two Mn2+, and one Sb5+ atom to form distorted OScMn2Sb tetrahedra that share corners with six OSc2MnSb trigonal pyramids, an edgeedge with one OScMn2Sb tetrahedra, and edges with two OMn3Sb trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sc3+, two Mn2+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mn2+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sc3+, two Mn2+, and one Sb5+ 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: 1721912
• Report Number(s): mp-1219325
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mn-O-Sb-Sc
ScMn2SbO6
crystal structure