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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd3SiO5 by Materials Project

Cd3SiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.17 Å) and four longer (2.31 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are four shorter (2.35 Å) and two longer (2.51 Å) Cd–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Cd2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2SiO4 by Materials Project

Cd2SiO4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with four equivalent CdO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, edges with four equivalent CdO6 pentagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.48 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent CdO6 pentagonal pyramids and edges with two equivalent CdO6 pentagonal pyramids. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSiO3 by Materials Project

CdSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with six CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with five SiO4 tetrahedra, edges with four CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.56 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with five SiO4 tetrahedra, edges with four CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.50 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–75°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–74°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra, corners with two SiO4 tetrahedra, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–69°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cd2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Cd2+ and one Si4+ atom to form distorted corner-sharing OCd3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2SiO4 by Materials Project

Cd2SiO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six equivalent CdO6 octahedra. All Cd–O bond lengths are 2.35 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with twelve equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Si–O bond lengths are 1.68 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSiO3 by Materials Project

CdSiO3 is Esseneite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.41 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.67 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Cd2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSiO3 by Materials Project

CdSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share corners with twelve equivalent CdO12 cuboctahedra, faces with six equivalent CdO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Cd–O bond lengths are 2.56 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.81 Å. O2- is bonded in a distorted linear geometry to four equivalent Cd2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(SiO5)2 by Materials Project

Cd5(SiO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight CdO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Cd–O bond distances ranging from 2.24–2.47 Å. In the fourth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight CdO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. In the fifth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO6 octahedra, corners with two SiO4 tetrahedra, edges with three CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cd–O bond distances ranging from 2.23–2.53 Å. In the sixth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO6 octahedra, corners with two SiO4 tetrahedra, edges with three CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Cd–O bond distances ranging from 2.23–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three Cd atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Cd atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom.

36 MATERIALS SCIENCE↗