Materials Data on Na4Gd2(IrO4)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1678671· OSTI ID:1678671

Na4Gd2(IrO4)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.57 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.57 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six IrO6 octahedra, edges with three IrO6 octahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.49–2.52 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.81 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.81 Å. There are three inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 1.96–2.06 Å. In the second Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.00–2.04 Å. In the third Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are four shorter (2.00 Å) and two longer (2.04 Å) Ir–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Gd3+, and two equivalent Ir+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, two Gd3+, and two equivalent Ir+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, two Gd3+, and two equivalent Ir+4.67+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Gd3+, and one Ir+4.67+ atom to form distorted ONa2Gd2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven ONa2Gd2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five ONa2Gd2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fifth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Gd3+, and one Ir+4.67+ atom to form distorted ONa2Gd2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven ONa2Gd2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five ONa2Gd2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Gd3+, and one Ir+4.67+ atom to form distorted ONa2Gd2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven ONa2Gd2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five ONa2Gd2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the seventh O2- site, O2- is bonded to two equivalent Na1+, two equivalent Gd3+, and one Ir+4.67+ atom to form distorted ONa2Gd2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven ONa2Gd2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five ONa2Gd2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the eighth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Gd3+, and one Ir+4.67+ atom to form distorted ONa2Gd2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven ONa2Gd2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five ONa2Gd2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the ninth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Gd3+, and one Ir+4.67+ atom to form distorted ONa2Gd2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven ONa2Gd2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five ONa2Gd2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the tenth O2- site, O2- is bonded to four Na1+ and two equivalent Ir+4.67+ atoms to form distorted ONa4Ir2 octahedra that share corners with four ONa4Ir2 octahedra, corners with four ONa2Gd2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four ONa2Gd2Ir trigonal bipyramids, and faces with two ONa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the eleventh O2- site, O2- is bonded to four Na1+ and two equivalent Ir+4.67+ atoms to form distorted ONa4Ir2 octahedra that share corners with four ONa4Ir2 octahedra, corners with four ONa2Gd2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four ONa2Gd2Ir trigonal bipyramids, and faces with two ONa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. In the twelfth O2- site, O2- is bonded to four Na1+ and two equivalent Ir+4.67+ atoms to form distorted ONa4Ir2 octahedra that share corners with four ONa4Ir2 octahedra, corners with four ONa2Gd2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four ONa2Gd2Ir trigonal bipyramids, and faces with two ONa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Gd3+, and two equivalent Ir+4.67+ atoms. The O–Na bond length is 2.29 Å. Both O–Gd bond lengths are 2.78 Å. Both O–Ir bond lengths are 2.03 Å.

• 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: 1678671
• Report Number(s): mp-1210581
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-Ir-Na-O
Na4Gd2(IrO4)3
crystal structure