Materials Data on Sr4Y2GaCu5(PbO4)4 by Materials Project

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

DOI:https://doi.org/10.17188/1673114· OSTI ID:1673114

Sr4Y2Cu5Ga(PbO4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four 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 2.63–2.80 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 2.64–2.80 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 2.61–2.80 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 2.62–2.78 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.47 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.47 Å. There are five inequivalent Cu+1.40+ sites. In the first Cu+1.40+ site, Cu+1.40+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the second Cu+1.40+ site, Cu+1.40+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the third Cu+1.40+ site, Cu+1.40+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.36 Å) Cu–O bond lengths. In the fourth Cu+1.40+ site, Cu+1.40+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.39 Å) Cu–O bond lengths. In the fifth Cu+1.40+ site, Cu+1.40+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent GaO5 square pyramids. There are four shorter (2.00 Å) and one longer (2.31 Å) Cu–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There is four shorter (1.92 Å) and one longer (1.99 Å) Ga–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.15–3.06 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.16–3.04 Å. In the third Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one GaO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.30–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.17–3.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu+1.40+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 22°. In the second O2- site, O2- is bonded to four Sr2+, one Cu+1.40+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 21–22°. In the third O2- site, O2- is bonded to four Sr2+, one Ga3+, and one Pb2+ atom to form distorted OSr4GaPb octahedra that share corners with four equivalent OSr4GaPb octahedra and edges with four equivalent OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth O2- site, O2- is bonded to four Sr2+, one Cu+1.40+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra and edges with four equivalent OSr4GaPb octahedra. The corner-sharing octahedra tilt angles range from 21–22°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.40+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.40+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, one Cu+1.40+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, one Cu+1.40+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.40+, and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.40+, and four Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.40+, and four Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.40+, and four Pb2+ 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: 1673114
• Report Number(s): mp-1218790
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ga-O-Pb-Sr-Y
Sr4Y2GaCu5(PbO4)4
crystal structure