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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4Cd2Si3O10 by Materials Project

Na4Cd2Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.32–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with three equivalent CdO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.27–2.38 Å. Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share corners with three equivalent NaO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.25–2.38 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, and corners with four equivalent CdO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cd2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Cd2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Cd2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cd3Si3O10 by Materials Project

Na2Cd3Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four SiO4 tetrahedra, corners with four equivalent CdO5 trigonal bipyramids, an edgeedge with one CdO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with two equivalent CdO6 octahedra, corners with four equivalent NaO5 square pyramids, corners with five SiO4 tetrahedra, corners with two equivalent CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 62–77°. There are a spread of Cd–O bond distances ranging from 2.26–2.38 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent CdO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, edges with two equivalent SiO4 tetrahedra, and edges with two equivalent CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.26–2.44 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one SiO4 tetrahedra, corners with four equivalent CdO5 trigonal bipyramids, an edgeedge with one CdO6 octahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent NaO5 square pyramids, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent CdO5 trigonal bipyramids. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cd2+, and one Si4+ atom. In the second O2- site, O2- is bonded to three Cd2+ and one Si4+ atom to form distorted OCd3Si trigonal pyramids that share corners with two equivalent ONa2CdSi tetrahedra and corners with three equivalent OCd3Si trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Cd2+, and one Si4+ atom to form distorted ONa2CdSi tetrahedra that share a cornercorner with one ONa2CdSi tetrahedra, corners with two equivalent OCd3Si trigonal pyramids, and an edgeedge with one ONa2CdSi tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Cd2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd2(SiO3)3 by Materials Project

NaCd2(SiO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.96 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.39 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.43 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cd and one Si atom. In the second O site, O is bonded to three Cd and one Si atom to form distorted edge-sharing OCd3Si tetrahedra. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Cd, and one Si atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Si atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗