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All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Materials Data on Na2CdO2 by Materials Project

Na2CdO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+, one Cd2+, and three O2- atoms. The Na–Na bond length is 2.53 Å. The Na–Cd bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.15–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Cd2+ and three O2- atoms. There are one shorter (2.45 Å) and one longer (2.59 Å) Na–Cd bond lengths. There are a spread of Na–O bond distances ranging from 1.98–2.51 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cd2+ and three O2- atoms. The Na–Cd bond length is 2.11 Å. There are a spread of Na–O bond distances ranging from 1.68–2.19 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Na1+, one Cd2+, and four O2- atoms. There are one shorter (2.10 Å) and one longer (2.59 Å) Na–Na bond lengths. The Na–Cd bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.22–2.74 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Na1+ and four O2- atoms. The Na–Na bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.46–3.01 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. There are one shorter (2.53 Å) and one longer (2.64 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.48 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one Cd2+ and four O2- atoms. The Na–Cd bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.05–2.40 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one Cd2+ and four O2- atoms. The Na–Cd bond length is 2.35 Å. There are a spread of Na–O bond distances ranging from 1.93–2.52 Å. In the twelfth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.65–2.34 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.38 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+ and three O2- atoms. The Na–Na bond length is 2.42 Å. There are a spread of Na–O bond distances ranging from 2.57–2.79 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one Na1+, two Cd2+, and four O2- atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Na–Cd bond lengths. There are a spread of Na–O bond distances ranging from 2.50–2.88 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cd2+ and two O2- atoms. The Na–Cd bond length is 2.16 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Na–O bond lengths. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to three Na1+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.45 Å. In the second Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 1.79–2.45 Å. In the third Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.43 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to three Na1+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.11–2.69 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Cd–O bond distances ranging from 1.76–2.03 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to one Na1+, two Cd2+, and four O2- atoms. There are one shorter (2.38 Å) and one longer (2.52 Å) Cd–Cd bond lengths. There are a spread of Cd–O bond distances ranging from 2.25–2.48 Å. In the seventh Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to one Cd2+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 1.81–2.56 Å. In the eighth Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to two Na1+, one Cd2+, and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a hexagonal planar geometry to four Na1+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and three Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cd2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Cd2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Cd2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to three Na1+ and one Cd2+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to seven Na1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CdO2 by Materials Project

Na2CdO2 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CdO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CdO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO4 trigonal pyramid, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four CdO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with four CdO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one CdO4 trigonal pyramid, and edges with three NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.40 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with three CdO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.51 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.48 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.28–2.42 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with four CdO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.20–2.46 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one CdO4 trigonal pyramid, and edges with three NaO4 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.35 Å. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.20–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with six NaO4 trigonal pyramids, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO4 trigonal pyramid, and edges with two NaO4 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.16–2.37 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 51–54°. In the second O2- site, O2- is bonded to four Na1+ and two Cd2+ atoms to form ONa4Cd2 octahedra that share corners with five ONa5Cd octahedra, a cornercorner with one ONa3Cd3 pentagonal pyramid, edges with five ONa5Cd octahedra, and an edgeedge with one ONa3Cd3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–57°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Cd2+ atoms to form distorted ONa4Cd2 octahedra that share corners with four ONa4Cd2 octahedra, corners with two equivalent ONa3Cd3 pentagonal pyramids, and edges with six ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 57–62°. In the fourth O2- site, O2- is bonded to six Na1+ atoms to form distorted ONa6 octahedra that share corners with four ONa4Cd2 octahedra, corners with two equivalent ONa3Cd3 pentagonal pyramids, and edges with six ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 54–58°. In the fifth O2- site, O2- is bonded to five Na1+ and one Cd2+ atom to form distorted ONa5Cd octahedra that share corners with six ONa5Cd octahedra, edges with four ONa4Cd2 octahedra, and edges with two equivalent ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–55°. In the sixth O2- site, O2- is bonded to three Na1+ and three Cd2+ atoms to form distorted ONa3Cd3 octahedra that share corners with four ONa4Cd2 octahedra, corners with two equivalent ONa3Cd3 pentagonal pyramids, and edges with six ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 54–62°. In the seventh O2- site, O2- is bonded to three Na1+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–58°. In the eighth O2- site, O2- is bonded to four Na1+ and two Cd2+ atoms to form ONa4Cd2 octahedra that share corners with five ONa5Cd octahedra, a cornercorner with one ONa3Cd3 pentagonal pyramid, edges with five ONa5Cd octahedra, and an edgeedge with one ONa3Cd3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. In the ninth O2- site, O2- is bonded to four Na1+ and two equivalent Cd2+ atoms to form distorted ONa4Cd2 octahedra that share corners with six ONa5Cd octahedra, edges with four ONa4Cd2 octahedra, and edges with two equivalent ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–56°. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and four Cd2+ atoms to form distorted ONa2Cd4 octahedra that share corners with six ONa5Cd octahedra, edges with four ONa4Cd2 octahedra, and edges with two equivalent ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–58°.

36 MATERIALS SCIENCE↗