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Materials Data on Sr6Ti3FeO14 by Materials Project

Sr6Ti3FeO14 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr5Ti octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to four equivalent Sr and two Ti atoms to form distorted OSr4Ti2 octahedra that share corners with twenty-two OSr5Ti octahedra, edges with four equivalent OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Sr, one Ti, and one Fe atom to form distorted OSr4TiFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4TiFe octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CePr3Nb2(CuO5)4 by Materials Project

Sr4Pr3CeNb2(CuO5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.82–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.12 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.75–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.75–3.11 Å. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.61 Å) Pr–O bond lengths. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.63 Å) Ce–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.98 Å) and two longer (2.00 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.99 Å) and two longer (2.00 Å) Nb–O bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and one longer (2.17 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and one longer (2.16 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and one longer (2.16 Å) Cu–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Pr+3.33+, one Ce4+, and two equivalent Cu2+ atoms to form distorted OSr2CePrCu2 octahedra that share corners with two equivalent OSr2CePrCu2 octahedra, corners with six equivalent OCePr3 tetrahedra, edges with two equivalent OSr2CePrCu2 octahedra, an edgeedge with one OCePr3 tetrahedra, and faces with four equivalent OSr2CePrCu2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded to two Sr2+, two Pr+3.33+, and two Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with two equivalent OSr2Pr2Cu2 octahedra, corners with six equivalent OCePr3 tetrahedra, edges with two equivalent OSr2Pr2Cu2 octahedra, an edgeedge with one OCePr3 tetrahedra, and faces with four equivalent OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to four Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded to three Pr+3.33+ and one Ce4+ atom to form OCePr3 tetrahedra that share corners with twelve OSr2CePrCu2 octahedra, corners with four equivalent OCePr3 tetrahedra, edges with two OSr2CePrCu2 octahedra, and edges with four equivalent OCePr3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi3 by Materials Project

HfNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent NiHf4Ni8 cuboctahedra, corners with nine HfNi12 cuboctahedra, edges with twenty-one NiHf4Ni8 cuboctahedra, faces with seven HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are nine shorter (2.64 Å) and three longer (2.68 Å) Hf–Ni bond lengths. In the second Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent HfNi12 cuboctahedra, corners with twelve NiHf4Ni8 cuboctahedra, edges with eighteen NiHf4Ni8 cuboctahedra, faces with eight HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are a spread of Hf–Ni bond distances ranging from 2.63–2.68 Å. In the third Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with twelve HfNi12 cuboctahedra, edges with twenty-four NiHf4Ni8 cuboctahedra, faces with six equivalent HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. All Hf–Ni bond lengths are 2.64 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.57–2.65 Å. In the second Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. Both Ni–Hf bond lengths are 2.63 Å. There are a spread of Ni–Ni bond distances ranging from 2.57–2.65 Å. In the third Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with twelve NiHf4Ni8 cuboctahedra, edges with eight HfNi12 cuboctahedra, edges with sixteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fourteen NiHf4Ni8 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.80 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with twelve NiHf4Ni8 cuboctahedra, edges with eight HfNi12 cuboctahedra, edges with sixteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fourteen NiHf4Ni8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.80 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.80 Å. In the sixth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaTiCrO6 by Materials Project

BaLaTiCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.83 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.88 Å. 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 TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–O bond distances ranging from 1.97–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Fe13Ge by Materials Project

Pr6Fe13Ge crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.00–3.31 Å. There are one shorter (3.31 Å) and one longer (3.35 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.36 Å. There are one shorter (3.31 Å) and one longer (3.34 Å) Pr–Ge bond lengths. In the third Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.00–3.32 Å. There are one shorter (3.31 Å) and one longer (3.33 Å) Pr–Ge bond lengths. In the fourth Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Ge bond length is 3.29 Å. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Ge bond length is 3.31 Å. In the sixth Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.05–3.27 Å. The Pr–Ge bond length is 3.30 Å. In the seventh Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Ge bond length is 3.30 Å. In the eighth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.34 Å. There are one shorter (3.31 Å) and one longer (3.34 Å) Pr–Ge bond lengths. In the ninth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.30 Å. Both Pr–Ge bond lengths are 3.32 Å. In the tenth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.34 Å. There are one shorter (3.30 Å) and one longer (3.35 Å) Pr–Ge bond lengths. In the eleventh Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.35 Å. There are one shorter (3.31 Å) and one longer (3.35 Å) Pr–Ge bond lengths. In the twelfth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.00–3.33 Å. There are one shorter (3.31 Å) and one longer (3.34 Å) Pr–Ge bond lengths. There are twenty-six inequivalent Fe sites. In the first Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.66 Å. In the second Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FeFe12 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the third Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the fourth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.67 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the seventh Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.56 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the ninth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.65 Å. In the tenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.66 Å. In the eleventh Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.65 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the thirteenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.66 Å. In the fourteenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.66 Å. In the fifteenth Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.55 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. In the seventeenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.64 Å. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.57 Å. In the nineteenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.56 Å. In the twentieth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.57 Å. In the twenty-first Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the twenty-second Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FeFe12 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. In the twenty-third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. The Fe–Fe bond length is 2.45 Å. In the twenty-fourth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. In the twenty-sixth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to ten Pr atoms. In the second Ge site, Ge is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co17Se20 by Materials Project

Co17Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Co+2.35+ sites. In the first Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.37–2.50 Å. In the second Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–Se bond distances ranging from 2.41–2.50 Å. In the third Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the fourth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.58 Å. In the sixth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.41–2.45 Å. In the seventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.34–2.57 Å. In the eighth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.63 Å. In the ninth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the tenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the eleventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the twelfth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Co–Se bond distances ranging from 2.29–2.60 Å. In the thirteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.54 Å. In the fourteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.42 Å) and two longer (2.44 Å) Co–Se bond lengths. In the sixteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the seventeenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.48 Å. In the eighteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.35+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the seventeenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.35+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twentieth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7(Bi3O8)3 by Materials Project

K7(Bi3O8)3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.05 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BiO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.02–3.27 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.00–3.29 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.98–3.30 Å. There are three inequivalent Bi+4.56+ sites. In the first Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.17 Å. In the second Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. In the third Bi+4.56+ site, Bi+4.56+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.78–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the fifth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti19O30 by Materials Project

Ti19O30 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ti+3.16+ sites. In the first Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. In the third Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.08 Å. In the fourth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the sixth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the seventh Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the eighth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the ninth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the tenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the eleventh Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the twelfth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the thirteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 2.00–2.09 Å. In the fourteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the fifteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the sixteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the seventeenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the eighteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the nineteenth Ti+3.16+ site, Ti+3.16+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.16+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.16+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.16+ atoms. In the sixteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twentieth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twenty-second O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.16+ atoms. In the thirtieth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLaNb4O12 by Materials Project

LiLaNb4O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with two equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.83 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Li–O bond lengths are 2.69 Å. In the third Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with two equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with three LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with three LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with two LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.82 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two La3+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two La3+, and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two La3+, and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two equivalent Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Rh8O27 by Materials Project

Ba9Rh8O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six RhO6 octahedra, faces with two BaO12 cuboctahedra, and faces with five RhO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. In the eighth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. In the ninth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.43 Å. In the tenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. In the twelfth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.87–3.31 Å. In the thirteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. In the fourteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. In the fifteenth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.33 Å. In the seventeenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. In the eighteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.39 Å. There are sixteen inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.89–2.10 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Rh–O bond distances ranging from 2.00–2.06 Å. In the third Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.00–2.05 Å. In the fourth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.05 Å. In the fifth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the sixth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.92–2.08 Å. In the seventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the eighth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the ninth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.99–2.05 Å. In the tenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the eleventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Rh–O bond distances ranging from 1.93–2.07 Å. In the twelfth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the thirteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.92–2.09 Å. In the fourteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Rh–O bond distances ranging from 2.00–2.04 Å. In the fifteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.90–2.11 Å. In the sixteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 1.92–2.06 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to four Ba and one Rh atom to form distorted OBa4Rh trigonal bipyramids that share corners with four OBa4Rh2 octahedra, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with two OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded in a 1-coordinate geometry to four Ba and one Rh atom. In the third O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with three OBa4Rh2 octahedra, faces with two OBa4Rh2 octahedra, and faces with two OBa4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and one Rh atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ba and two Rh atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Ba and two Rh atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-first O site, O is bonded to three Ba and two Rh atoms to form distorted corner-sharing OBa3Rh2 square pyramids. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-sixth O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with three OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the twenty-seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7SrCoCu7O24 by Materials Project

Ba7SrCoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.89 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.84 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (1.99 Å) and two longer (2.06 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.99 Å) and three longer (2.00 Å) Cu–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to four Ba and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second O site, O is bonded to four Ba and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to four Ba, one Co, and one Cu atom to form a mixture of distorted corner, edge, and face-sharing OBa4CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa4Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fifth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with twenty OBa4Cu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with seven OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to three Ba, one Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSm(CoO3)2 by Materials Project

SmLa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.68 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.68 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Sm–O bond lengths are 2.65 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.68 Å) and four longer (2.70 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All La–O bond lengths are 2.70 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SmO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.68 Å) and four longer (2.70 Å) La–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.89 Å) and one longer (1.90 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa(CoO3)2 by Materials Project

SrCa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.72 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Sr–O bond lengths are 2.72 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.72 Å) Sr–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.69 Å) and eight longer (2.71 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ca–O bond lengths are 2.69 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.69 Å) and eight longer (2.71 Å) Ca–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.91 Å) and one longer (1.92 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Fe7CoO24 by Materials Project

BaSr7Fe7CoO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. All Ba–O bond lengths are 2.81 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.79 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are nine shorter (2.77 Å) and three longer (2.78 Å) Sr–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.90 Å) and three longer (1.91 Å) Co–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to one Ba, three Sr, and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O site, O is bonded to one Ba, three Sr, one Fe, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBaSr3Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OBaSr3Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with seven OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Fe, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaMn2O6 by Materials Project

SrCaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.75 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.74 Å) Sr–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.72 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ca–O bond lengths are 2.70 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.73 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.92 Å) and five longer (1.93 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSm(NiO3)2 by Materials Project

SmLa(NiO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.71 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.68–2.71 Å. In the third Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.68 Å) Sm–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.74 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.74 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.73 Å) La–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.91 Å) and one longer (1.92 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Ni3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(ZnGa)3 by Materials Project

Zr2(ZnGa)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Zn and six Ga atoms to form ZrZn6Ga6 cuboctahedra that share corners with twelve equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, edges with twelve GaZr4Zn6Ga2 cuboctahedra, faces with six equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with six GaZr4Zn6Ga2 cuboctahedra. There are a spread of Zr–Zn bond distances ranging from 2.87–2.92 Å. There are two shorter (2.86 Å) and four longer (2.87 Å) Zr–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with four equivalent ZnZr4Zn4Ga4 cuboctahedra, corners with eight equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Ga8 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six GaZr4Zn6Ga2 cuboctahedra, and faces with eight ZnZr4Zn4Ga4 cuboctahedra. All Zn–Zn bond lengths are 2.87 Å. All Zn–Ga bond lengths are 2.86 Å. In the second Zn site, Zn is bonded to four equivalent Zr and eight Ga atoms to form ZnZr4Ga8 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Ga8 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.92 Å) Zn–Ga bond lengths. In the third Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with sixteen GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with four equivalent GaZr4Zn6Ga2 cuboctahedra, and faces with ten ZnZr4Zn4Ga4 cuboctahedra. All Zn–Ga bond lengths are 2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Zr, six Zn, and two equivalent Ga atoms to form distorted GaZr4Zn6Ga2 cuboctahedra that share corners with twelve equivalent GaZr4Zn6Ga2 cuboctahedra, edges with four equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. Both Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form distorted GaZr4Zn4Ga4 cuboctahedra that share corners with four equivalent GaZr4Zn4Ga4 cuboctahedra, corners with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6SnGe by Materials Project

Cu6SnGe crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. Both Cu–Sn bond lengths are 2.71 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Sn bond lengths. Both Cu–Ge bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent SnCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.77 Å. Both Cu–Ge bond lengths are 2.63 Å. In the fourth Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent GeCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.73 Å. Both Cu–Ge bond lengths are 2.77 Å. Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with two equivalent GeCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗