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DOE OSTI2020

Materials Data on K3MnH5 by Materials Project

K3MnH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.73 Å) and two longer (2.79 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.91 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.75 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one K1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3MgH5 by Materials Project

Rb3MgH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.08 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNd2Ti3O10 by Materials Project

BaNd2Ti3O10 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.14 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.83 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom.

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 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 RbNbO3 by Materials Project

RbNbO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (2.91 Å) Rb–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 1.95–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and three Nb5+ atoms to form distorted edge-sharing ORbNb3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTiNO2 by Materials Project

LaTiO2N is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.53–2.83 Å. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.54–2.80 Å. There are a spread of La–O bond distances ranging from 2.42–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 5–30°. There are a spread of Ti–N bond distances ranging from 1.91–2.03 Å. There are two shorter (2.05 Å) and one longer (2.15 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 5–26°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two La3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTiNO2 by Materials Project

LaTiO2N 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 four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to four N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.57–3.06 Å. There are a spread of La–O bond distances ranging from 2.45–2.93 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to four N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.60–3.05 Å. There are a spread of La–O bond distances ranging from 2.45–2.95 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.54–2.73 Å. There are a spread of La–O bond distances ranging from 2.47–2.87 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.53–2.81 Å. There are a spread of La–O bond distances ranging from 2.44–2.87 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. The Ti–N bond length is 1.85 Å. There are a spread of Ti–O bond distances ranging from 1.99–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Ti–N bond distances ranging from 1.91–2.05 Å. There are two shorter (2.05 Å) and one longer (2.15 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Ti–N bond distances ranging from 1.93–2.00 Å. There are a spread of Ti–O bond distances ranging from 2.05–2.13 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four La3+ and two Ti4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four La3+ and two Ti4+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeH6CI3N by Materials Project

CH3NH3GeI3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one GeI3 framework. In the GeI3 framework, there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ge–I bond distances ranging from 2.76–3.44 Å. In the second Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ge–I bond distances ranging from 2.75–3.43 Å. In the third Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ge–I bond distances ranging from 2.76–3.44 Å. In the fourth Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ge–I bond distances ranging from 2.75–3.44 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Ge4+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the sixth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the eighth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the ninth I1- site, I1- is bonded in a distorted linear geometry to two Ge4+ atoms. In the tenth I1- site, I1- is bonded in a distorted linear geometry to two Ge4+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CaP2O7 by Materials Project

Cs2CaP2O7 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.60 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–23°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Cs1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPb2WO6 by Materials Project

Pb2MnWO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Mn–O bond distances ranging from 2.17–2.40 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ca2Ta3CuBrO10 by Materials Project

Ca2Ta3CuO10Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–3.02 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.27 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.86 Å. All Cu–Br bond lengths are 2.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Cu2+ atom. Br1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm2Ti3O10 by Materials Project

BaSm2Ti3O10 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.25 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.97 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.82 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sm3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSm2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two equivalent Sm3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Pb8O23 by Materials Project

Ti8Pb8O23 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 1.79–2.40 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.46 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 1.79–2.40 Å. In the fifth Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.42 Å. In the sixth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.79–2.41 Å. In the seventh Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.80–2.40 Å. In the eighth Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.41 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.83 Å. In the third Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.85 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.84 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.85 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.85 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.84 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and four Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb2CuBrO7 by Materials Project

LaNb2CuO7Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.85 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. Cu2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Cu–O bond lengths are 1.87 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Cu–Br bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 trigonal pyramids. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZrO3 by Materials Project

SrZrO3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.97 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Zr–O bond distances ranging from 2.03–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on HfCdO3 by Materials Project

CdHfO3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Hf–O bond distances ranging from 1.98–2.27 Å. Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cd–O bond lengths are 2.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Hf4+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Ba8Bi4O17 by Materials Project

Ba8Bi4O17 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.37 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two BiO6 octahedra and corners with four equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ba–O bond distances ranging from 2.51–2.65 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.24 Å. In the fifth Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.47 Å) and one longer (2.70 Å) Ba–O bond lengths. There are four inequivalent Bi+4.50+ sites. In the first Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and a cornercorner with one BaO5 square pyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–O bond distances ranging from 2.08–2.21 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and corners with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.07–2.27 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.12 Å) Bi–O bond lengths. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with five BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Bi–O bond distances ranging from 2.11–2.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Bi+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+4.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Bi+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Ba2+ and one Bi+4.50+ atom. In the fifth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the sixth O2- site, O2- is bonded in a distorted linear geometry to five Ba2+ and one Bi+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to five Ba2+ and one Bi+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two Bi+4.50+ atoms.

36 MATERIALS SCIENCE↗