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DOE OSTI2020

Materials Data on V8O by Materials Project

V8O crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. There are a spread of V–V bond distances ranging from 2.54–2.70 Å. In the second V site, V is bonded in a single-bond geometry to four equivalent V and one O atom. The V–O bond length is 1.95 Å. In the third V site, V is bonded in an L-shaped geometry to four equivalent V and two equivalent O atoms. Both V–O bond lengths are 2.13 Å. O is bonded to six V atoms to form edge-sharing OV6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VO2 by Materials Project

VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are seven inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.12 Å. In the fifth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the seventh V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4O7 by Materials Project

V4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.81–2.12 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.76–2.40 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of V–O bond distances ranging from 1.83–2.15 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.91–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the sixth O2- site, O2- is bonded to four V+3.50+ atoms to form distorted edge-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4O7 by Materials Project

V4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, corners with two equivalent VO5 trigonal bipyramids, edges with two VO6 octahedra, an edgeedge with one VO5 trigonal bipyramid, and a faceface with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.81–2.22 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, corners with three equivalent VO5 trigonal bipyramids, edges with two VO6 octahedra, and an edgeedge with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.91–2.24 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–75°. There are a spread of V–O bond distances ranging from 1.68–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, an edgeedge with one VO6 pentagonal pyramid, edges with two equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to four V+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2O3 by Materials Project

V2O3 is Corundum structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the second O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VO2 by Materials Project

VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the fourth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.30 Å. In the fifth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of V–O bond distances ranging from 1.71–2.16 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.91–2.16 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.70–2.20 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of V–O bond distances ranging from 1.91–2.14 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the thirteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the fourteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the fifteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the sixteenth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the fourth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fifteenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VO2 by Materials Project

VO2 is beta Vanadium nitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.86–2.10 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V7O13 by Materials Project

V7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent V+3.71+ sites. In the first V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the second V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. In the third V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the fourth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. In the fifth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of V–O bond distances ranging from 1.88–2.13 Å. In the sixth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of V–O bond distances ranging from 1.92–2.03 Å. In the seventh V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of V–O bond distances ranging from 1.77–2.18 Å. In the eighth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of V–O bond distances ranging from 1.79–2.16 Å. In the ninth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.95–2.11 Å. In the tenth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. In the eleventh V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of V–O bond distances ranging from 1.75–2.13 Å. In the twelfth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–O bond distances ranging from 1.90–2.12 Å. In the thirteenth V+3.71+ site, V+3.71+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of V–O bond distances ranging from 1.75–2.18 Å. In the fourteenth V+3.71+ site, V+3.71+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.79–2.19 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the fifteenth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the nineteenth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four V+3.71+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to four V+3.71+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.71+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.71+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.71+ atoms. In the twenty-sixth O2- site, O2- is bonded to four V+3.71+ atoms to form distorted edge-sharing OV4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O13 by Materials Project

V6O13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.35 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.31 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of V–O bond distances ranging from 1.88–2.08 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of V–O bond distances ranging from 1.73–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4O9 by Materials Project

V4O9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 1.83–2.07 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.84–2.07 Å. In the third V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9O17 by Materials Project

V9O17 is zeta iron carbide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V+3.78+ sites. In the first V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the second V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of V–O bond distances ranging from 1.90–2.09 Å. In the third V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of V–O bond distances ranging from 1.79–2.18 Å. In the fourth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. In the fifth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of V–O bond distances ranging from 1.83–2.04 Å. In the sixth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.85–2.05 Å. In the seventh V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.87–2.10 Å. In the eighth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the ninth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.81–2.16 Å. In the tenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of V–O bond distances ranging from 1.76–2.24 Å. In the eleventh V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.75–2.17 Å. In the twelfth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.85–2.17 Å. In the thirteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–O bond distances ranging from 1.86–2.08 Å. In the fourteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. In the fifteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of V–O bond distances ranging from 1.75–2.13 Å. In the sixteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of V–O bond distances ranging from 1.87–2.11 Å. In the seventeenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of V–O bond distances ranging from 2.02–2.05 Å. In the eighteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four V+3.78+ atoms to form distorted edge-sharing OV4 trigonal pyramids. In the second O2- site, O2- is bonded to four V+3.78+ atoms to form distorted edge-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the seventh O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.78+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms. In the twenty-first O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.78+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2O5 by Materials Project

V2O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two V2O5 sheets oriented in the (-1, 0, 1) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2O3 by Materials Project

V2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent VO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of V–O bond distances ranging from 2.05–2.24 Å. In the second V3+ site, V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.00–2.44 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO7 pentagonal bipyramid, edges with three VO6 octahedra, and edges with two equivalent VO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–63°. There are a spread of V–O bond distances ranging from 2.00–2.18 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO7 pentagonal bipyramid, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of V–O bond distances ranging from 2.02–2.19 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the sixth V3+ site, V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.01–2.36 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the second O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 tetrahedra that share corners with two equivalent OV5 square pyramids, corners with three OV4 tetrahedra, and corners with six OV4 trigonal pyramids. In the third O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, corners with three OV4 trigonal pyramids, and edges with four OV4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share corners with two equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, corners with three OV4 trigonal pyramids, an edgeedge with one OV5 square pyramid, and edges with two equivalent OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V3+ atoms. In the sixth O2- site, O2- is bonded to five V3+ atoms to form OV5 square pyramids that share corners with three OV4 tetrahedra, corners with five OV4 trigonal pyramids, edges with two equivalent OV5 square pyramids, edges with two equivalent OV4 tetrahedra, and an edgeedge with one OV4 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the eighth O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share a cornercorner with one OV5 square pyramid, corners with three OV4 tetrahedra, corners with three equivalent OV4 trigonal pyramids, edges with two equivalent OV5 square pyramids, and edges with two equivalent OV4 tetrahedra. In the ninth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV5 square pyramid, corners with three equivalent OV4 tetrahedra, corners with two equivalent OV4 trigonal pyramids, and edges with two equivalent OV4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2O3 by Materials Project

V2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent VO6 octahedra, corners with four equivalent VO5 trigonal bipyramids, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–78°. There are a spread of V–O bond distances ranging from 1.96–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, edges with three equivalent VO6 octahedra, and edges with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of V–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VO2 by Materials Project

VO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) V–O bond lengths. In the second V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.82 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5O12 by Materials Project

V5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V+4.80+ sites. In the first V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of V–O bond distances ranging from 1.68–2.27 Å. In the second V+4.80+ site, V+4.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.32 Å. In the third V+4.80+ site, V+4.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.26 Å. In the fourth V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–60°. There are a spread of V–O bond distances ranging from 1.68–2.10 Å. In the fifth V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of V–O bond distances ranging from 1.76–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.80+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.80+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2O3 by Materials Project

V2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. There are a spread of V–O bond distances ranging from 1.97–2.17 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of V–O bond distances ranging from 1.95–2.19 Å. In the third V3+ site, V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.00–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share a cornercorner with one OV6 octahedra, corners with two equivalent OV4 tetrahedra, corners with three equivalent OV4 trigonal pyramids, edges with two equivalent OV6 octahedra, and edges with two equivalent OV4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fourth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV6 octahedra, corners with three equivalent OV4 tetrahedra, corners with two equivalent OV4 trigonal pyramids, and edges with two equivalent OV4 trigonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the fifth O2- site, O2- is bonded to six V3+ atoms to form distorted OV6 octahedra that share corners with two equivalent OV4 tetrahedra, corners with two equivalent OV4 trigonal pyramids, edges with two equivalent OV6 octahedra, and edges with four equivalent OV4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VO2 by Materials Project

VO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.84–2.28 Å. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.30 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the ninth O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.

36 MATERIALS SCIENCE↗