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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3SiO by Materials Project

Ca3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.10–3.34 Å. Both Ca–O bond lengths are 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.09–3.43 Å. Both Ca–O bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiO by Materials Project

Ca3SiO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.19–3.51 Å. Both Ca–O bond lengths are 2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.57 Å. Both Ca–O bond lengths are 2.37 Å. Si4- is bonded in a 12-coordinate geometry to twelve Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiO by Materials Project

Ca3SiO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.56 Å. Both Ca–O bond lengths are 2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are two shorter (3.22 Å) and two longer (3.46 Å) Ca–Si bond lengths. Both Ca–O bond lengths are 2.37 Å. Si4- is bonded to twelve Ca2+ atoms to form distorted SiCa12 cuboctahedra that share corners with twelve equivalent SiCa12 cuboctahedra, faces with six equivalent SiCa12 cuboctahedra, and faces with eight equivalent OCa6 octahedra. O2- is bonded to six Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and faces with eight equivalent SiCa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–11°.

36 MATERIALS SCIENCE↗