DOE OSTI2020
Ba3Pr3La3Cu9O22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.00 Å. There are three inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.61 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.73 Å. In the third Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.76 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.05 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.95 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.01 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.15 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.19 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.12 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.14 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.08 Å. In the eighth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.94 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.19 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Pr+3.67+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr+3.67+, and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Pr+3.67+, and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded to two Pr+3.67+, two La3+, and two Cu2+ atoms to form distorted corner-sharing OLa2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr+3.67+, two La3+, and two Cu2+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and two Cu2+ atoms. In the twentieth O2- site, O2- is bonded to three Ba2+, one La3+, and two Cu2+ atoms to form distorted corner-sharing OBa3LaCu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and two Cu2+ atoms.