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DOE OSTI2020

Materials Data on Ti4(CuO4)3 by Materials Project

Cu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ti–O bond lengths are 1.99 Å. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Cd(CuO4)3 by Materials Project

CdCu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Ti–O bond lengths are 1.98 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Cd–O bond lengths are 2.63 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Cu2+, and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ti2(CuO4)3 by Materials Project

Cu3Ti2Ta2O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ta–O bond lengths are 2.00 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi4(CuO4)3 by Materials Project

SrCu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Sr–O bond lengths are 2.65 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Ti–O bond lengths are 1.99 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Ti4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Nb(CuO4)3 by Materials Project

Ti3Nb(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Nb–O bond lengths are 2.01 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi4(CuO4)3 by Materials Project

CaCu3Ti4O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are six shorter (2.61 Å) and six longer (2.62 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are six shorter (2.61 Å) and six longer (2.62 Å) Ca–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi4(CuO4)3 by Materials Project

NaTi4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.65 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi3Nb(CuO4)3 by Materials Project

NaCu3Ti3NbO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share faces with two equivalent NbO6 octahedra and faces with six equivalent TiO6 octahedra. There are six shorter (2.66 Å) and six longer (2.67 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.01 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, one Nb5+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Nb2(CuO4)3 by Materials Project

Ti2Nb2(CuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi4(CuO4)3 by Materials Project

CaCu3Ti4O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CuO12 cuboctahedra, faces with six equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.70 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 1.93 Å. Cu2+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent CuO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.77 Å) Cu–O bond lengths. O2- is bonded in a distorted linear geometry to one Ca2+, two equivalent Ti4+, and three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTi3Fe(CuO4)3 by Materials Project

NdTi3Fe(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with six equivalent TiO6 octahedra. All Nd–O bond lengths are 2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Fe–O bond lengths are 2.04 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ti4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi3Nb(CuO4)3 by Materials Project

LiTi3Nb(CuO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom to form distorted edge-sharing OLiTiNbCu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cu2+ atom to form distorted edge-sharing OLiTi2Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaTi8(CuO4)6 by Materials Project

NaLaTi8(CuO4)6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.65 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All La–O bond lengths are 2.63 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La6TiCu3O16 by Materials Project

Sr2La6TiCu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.91 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.83 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (1.92 Å) and two longer (2.08 Å) Ti–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.93 Å) and two longer (2.41 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to three equivalent Sr2+, two La3+, and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSr3La2Ti octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗