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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca10V6O25 by Materials Project

Ca10V6O25 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent VO4 tetrahedra. There are three shorter (2.35 Å) and three longer (2.41 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.82 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Ca2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10V6O25 by Materials Project

Ca10V6O25 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent CaO6 pentagonal pyramids, corners with three VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.20–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.93 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.53 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.88 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.44 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Ca–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one V5+ atom to form distorted edge-sharing OCa3V tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom.

36 MATERIALS SCIENCE↗