Materials Data on K5Na3Nb5(WO8)3 by Materials Project

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

DOI:https://doi.org/10.17188/1475617· OSTI ID:1475617

K5Na3Nb5(WO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.89 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.88 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.88 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.88 Å. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.88 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.85 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–2.86 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. There are three inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.97–2.03 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.98–2.04 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 1.99–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two K1+, two Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with two equivalent OK3NaW2 octahedra and faces with three OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Nb5+, and one W5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to three K1+, one Na1+, and two W5+ atoms to form distorted OK3NaW2 octahedra that share corners with two equivalent OK2Na2W2 octahedra and faces with three OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Nb5+, and one W5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Nb5+, and one W5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Nb5+, and one W5+ atom. In the eleventh O2- site, O2- is bonded to three K1+, one Na1+, one Nb5+, and one W5+ atom to form distorted face-sharing OK3NaNbW octahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, one Nb5+, and one W5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Nb5+, and one W5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, one Na1+, one Nb5+, and one W5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to four K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with two equivalent OKNa3W2 octahedra and faces with three OK2Na2W2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighteenth O2- site, O2- is bonded to one K1+, three Na1+, and two W5+ atoms to form distorted OKNa3W2 octahedra that share corners with two equivalent OK4W2 octahedra and faces with three OK2Na2W2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Nb5+, and one W5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Nb5+, and one W5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ 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: 1475617
• Report Number(s): mp-1076481
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Na-Nb-O-W
K5Na3Nb5(WO8)3
crystal structure