DOI: 10.17188/1284186
title: Materials Data on Na2PdO3 by Materials Project

description: Na2PdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eighteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are five shorter (2.28 Å) and one longer (2.29 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.28 Å) and four longer (2.29 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are two shorter (2.27 Å) and four longer (2.45 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.28 Å) and four longer (2.29 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are two shorter (2.28 Å) and four longer (2.46 Å) Na–O bond lengths. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are three shorter (2.28 Å) and three longer (2.29 Å) Na–O bond lengths. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.30–2.47 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Na–O bond distances ranging from 2.27–2.47 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.28–2.47 Å. In the seventeenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the eighteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are two shorter (2.28 Å) and four longer (2.46 Å) Na–O bond lengths. There are eight inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are three shorter (2.07 Å) and three longer (2.08 Å) Pd–O bond lengths. In the second Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.07 Å) and four longer (2.08 Å) Pd–O bond lengths. In the third Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.07 Å) and four longer (2.08 Å) Pd–O bond lengths. In the fourth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.07 Å) and four longer (2.08 Å) Pd–O bond lengths. In the fifth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are three shorter (2.07 Å) and three longer (2.08 Å) Pd–O bond lengths. In the sixth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.07 Å) and four longer (2.08 Å) Pd–O bond lengths. In the seventh Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.07 Å) and four longer (2.08 Å) Pd–O bond lengths. In the eighth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. All Pd–O bond lengths are 2.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eighth O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourteenth O2- site, O2- is bonded to four Na1+ and two Pd4+ atoms to form a mixture of edge and corner-sharing ONa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°