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DOE OSTI2020

Materials Data on Ba8ZrNb19O36 by Materials Project

Ba8ZrNb19O36 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.93–2.99 Å. Zr2+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. There are eight inequivalent Nb+2.84+ sites. In the first Nb+2.84+ site, Nb+2.84+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Nb–O bond lengths. In the second Nb+2.84+ site, Nb+2.84+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.12–2.14 Å. In the third Nb+2.84+ site, Nb+2.84+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.19 Å) Nb–O bond lengths. In the fourth Nb+2.84+ site, Nb+2.84+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.19 Å) Nb–O bond lengths. In the fifth Nb+2.84+ site, Nb+2.84+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.19 Å) Nb–O bond lengths. In the sixth Nb+2.84+ site, Nb+2.84+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.12 Å) Nb–O bond lengths. In the seventh Nb+2.84+ site, Nb+2.84+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two NbO5 square pyramids, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.12 Å) Nb–O bond lengths. In the eighth Nb+2.84+ site, Nb+2.84+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.12 Å) Nb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.84+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.84+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.84+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr2+, and one Nb+2.84+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+2.84+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.84+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.84+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.84+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4(NbAl3)3 by Materials Project

Ti4(NbAl3)3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, and faces with ten AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with six NbTi4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.86 Å. In the third Ti site, Ti is bonded to two equivalent Nb and ten Al atoms to form TiNb2Al10 cuboctahedra that share corners with four equivalent TiNb2Al10 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb2Al10 cuboctahedra, faces with four NbTi4Al8 cuboctahedra, and faces with ten AlTi4Al8 cuboctahedra. Both Ti–Nb bond lengths are 2.84 Å. There are two shorter (2.84 Å) and eight longer (2.86 Å) Ti–Al bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with twelve AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. In the second Nb site, Nb is bonded to four Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb2Al10 cuboctahedra, edges with four equivalent NbTi4Al8 cuboctahedra, edges with twenty AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the second Al site, Al is bonded to four Ti, three Nb, and five Al atoms to form AlTi4Nb3Al5 cuboctahedra that share corners with twelve equivalent AlTi4Nb3Al5 cuboctahedra, edges with six NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with ten AlTi4Al8 cuboctahedra, faces with three NbTi4Al8 cuboctahedra, faces with four TiNb4Al8 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.85 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Al11Si by Materials Project

Zr4Al11Si is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al6Si2 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.83–3.01 Å. In the second Zr site, Zr is bonded to ten Al and two equivalent Si atoms to form ZrAl10Si2 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five equivalent ZrAl10Si2 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.07 Å. Both Zr–Si bond lengths are 2.81 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr, six Al, and two equivalent Si atoms to form distorted AlZr4Al6Si2 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlZr4Al6Si2 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.91–2.95 Å. Both Al–Si bond lengths are 2.96 Å. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl10Si2 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al6Si2 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.93–2.95 Å. In the third Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with twelve AlZr4Al6Si2 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al6Si2 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the fourth Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight AlZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, a faceface with one SiZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. In the fifth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the sixth Al site, Al is bonded to four equivalent Zr, four equivalent Al, and four equivalent Si atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra. All Al–Si bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. Si is bonded to four equivalent Zr and eight Al atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg14 by Materials Project

CaMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form CaCe2Mg10 cuboctahedra that share corners with six equivalent CaCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.22–3.31 Å. Both Ca–Ce bond lengths are 3.34 Å. There are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.27 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.38 Å. There are one shorter (3.23 Å) and one longer (3.30 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.35 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.35 Å. In the sixth Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.37 Å. The Mg–Ce bond length is 3.27 Å. In the seventh Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCaCeMg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.37 Å. The Mg–Ce bond length is 3.27 Å. In the eighth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, faces with three equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, faces with three equivalent CaCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are two shorter (3.25 Å) and one longer (3.26 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.24 Å. In the tenth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCaCeMg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.23 Å) and one longer (3.30 Å) Mg–Ce bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. In the thirteenth Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCaCeMg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Ca bond length is 3.28 Å. There are a spread of Mg–Mg bond distances ranging from 3.21–3.24 Å. The Mg–Ce bond length is 3.27 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form CeCa2Mg10 cuboctahedra that share corners with six equivalent CeCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14Nb19O57 by Materials Project

Sr14Nb19O57 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first 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 NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.90 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 NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.86 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are eight shorter (2.86 Å) and four longer (2.88 Å) Sr–O bond lengths. There are ten inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are five shorter (2.03 Å) and one longer (2.05 Å) Nb–O bond lengths. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.02 Å) and two longer (2.05 Å) Nb–O bond lengths. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.04 Å) Nb–O bond lengths. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.02–2.05 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.04 Å) Nb–O bond lengths. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two Nb atoms. In the third O site, O is bonded to four equivalent Sr and two Nb atoms to form distorted OSr4Nb2 octahedra that share corners with four equivalent OSr4Nb2 octahedra, corners with eight equivalent OSr2Nb2 trigonal pyramids, edges with four equivalent OSr4Nb2 octahedra, and faces with four equivalent OSr2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth O site, O is bonded in a linear geometry to two Nb atoms. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Nb atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four equivalent Sr and two Nb atoms. In the eighth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the thirteenth O site, O is bonded to two equivalent Sr and two equivalent Nb atoms to form distorted OSr2Nb2 trigonal pyramids that share corners with four equivalent OSr4Nb2 octahedra, corners with four equivalent OSr2Nb2 trigonal pyramids, edges with four equivalent OSr2Nb2 trigonal pyramids, and faces with two equivalent OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the twentieth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba16Bi16O45 by Materials Project

Ba16Bi16O45 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.32 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.05–3.38 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.10–3.26 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.23 Å. There are sixteen inequivalent Bi+3.62+ sites. In the first Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the second Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.18–2.28 Å. In the third Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. In the fourth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the fifth Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. In the sixth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.19–2.28 Å. In the seventh Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.25 Å) and one longer (2.26 Å) Bi–O bond lengths. In the eighth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. In the ninth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the tenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.19–2.27 Å. In the eleventh Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the twelfth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.19–2.24 Å. In the thirteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Bi–O bond distances ranging from 2.20–2.27 Å. In the fourteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. In the fifteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–O bond distances ranging from 2.20–2.26 Å. In the sixteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the nineteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-first O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-third O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the thirtieth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirty-first O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the thirty-third O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the thirty-fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the thirty-sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-seventh O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYbS3 by Materials Project

YbLaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent LaS8 hexagonal bipyramids, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.74–2.87 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent LaS8 hexagonal bipyramids, corners with two equivalent YbS6 octahedra, edges with two equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS7 pentagonal bipyramids, and a faceface with one LaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Yb–S bond distances ranging from 2.71–3.11 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent LaS8 hexagonal bipyramids, a cornercorner with one YbS6 octahedra, and edges with four equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.71–2.89 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.18 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–2.99 Å. In the third La3+ site, La3+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, faces with two equivalent LaS8 hexagonal bipyramids, and a faceface with one YbS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb3+ and one La3+ atom to form distorted SLaYb3 trigonal pyramids that share corners with two equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with three SLaYb3 trigonal pyramids, and edges with two equivalent SLa4Yb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four La3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb3+ and three La3+ atoms to form distorted SLa3Yb2 trigonal bipyramids that share corners with four SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, corners with three SLaYb3 trigonal pyramids, an edgeedge with one SLa4Yb square pyramid, an edgeedge with one SLa2Yb2 tetrahedra, and edges with two equivalent SLa3Yb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent La3+ atoms to form distorted SLa2Yb3 square pyramids that share corners with three equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with two equivalent SLa2Yb2 trigonal pyramids, edges with four equivalent SLa2Yb3 square pyramids, and edges with three equivalent SLa2Yb2 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three La3+ atoms. In the sixth S2- site, S2- is bonded to one Yb3+ and four La3+ atoms to form distorted SLa4Yb square pyramids that share corners with three equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with two equivalent SLa2Yb2 trigonal pyramids, edges with two equivalent SLa4Yb square pyramids, an edgeedge with one SLa2Yb2 tetrahedra, an edgeedge with one SLa3Yb2 trigonal bipyramid, and edges with two equivalent SLaYb3 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent La3+ atoms. In the eighth S2- site, S2- is bonded to two Yb3+ and two equivalent La3+ atoms to form SLa2Yb2 tetrahedra that share corners with six SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with four SLaYb3 trigonal pyramids, an edgeedge with one SLa4Yb square pyramid, and an edgeedge with one SLa3Yb2 trigonal bipyramid. In the ninth S2- site, S2- is bonded to two equivalent Yb3+ and two La3+ atoms to form distorted SLa2Yb2 trigonal pyramids that share corners with four SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, a cornercorner with one SLa3Yb2 trigonal bipyramid, corners with three SLaYb3 trigonal pyramids, and edges with three equivalent SLa2Yb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn17Nb31N48 by Materials Project

Nb31Mn17N48 is Caswellsilverite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are nine inequivalent Nb sites. In the first Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share corners with two NbN6 octahedra, corners with four MnN6 octahedra, edges with two NbN6 octahedra, edges with four MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–N bond distances ranging from 2.20–2.23 Å. In the second Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share a cornercorner with one NbN6 octahedra, corners with five MnN6 octahedra, an edgeedge with one NbN6 octahedra, edges with five MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–N bond distances ranging from 2.18–2.23 Å. In the third Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share corners with two NbN6 octahedra, corners with four MnN6 octahedra, edges with two NbN6 octahedra, edges with four MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–N bond distances ranging from 2.19–2.25 Å. In the fourth Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share corners with two NbN6 octahedra, corners with four MnN6 octahedra, edges with two NbN6 octahedra, edges with four MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–N bond distances ranging from 2.20–2.22 Å. In the fifth Nb site, Nb is bonded to six N atoms to form NbN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.16 Å) Nb–N bond lengths. In the sixth Nb site, Nb is bonded to six equivalent N atoms to form NbN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.18 Å. In the seventh Nb site, Nb is bonded to six equivalent N atoms to form NbN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.16 Å. In the eighth Nb site, Nb is bonded to six N atoms to form NbN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.17 Å) Nb–N bond lengths. In the ninth Nb site, Nb is bonded to six equivalent N atoms to form NbN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.18 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent N atoms to form MnN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Mn–N bond lengths are 2.17 Å. In the second Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.17 Å) Mn–N bond lengths. In the third Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.16 Å) Mn–N bond lengths. In the fourth Mn site, Mn is bonded to six equivalent N atoms to form MnN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Mn–N bond lengths are 2.15 Å. In the fifth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–N bond lengths. In the sixth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.11 Å) and three longer (2.14 Å) Mn–N bond lengths. In the seventh Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.17 Å) Mn–N bond lengths. In the eighth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.13 Å) and three longer (2.14 Å) Mn–N bond lengths. In the ninth Mn site, Mn is bonded to six equivalent N atoms to form MnN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with six NbN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Mn–N bond lengths are 2.15 Å. In the tenth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.10 Å) and three longer (2.13 Å) Mn–N bond lengths. There are eight inequivalent N sites. In the first N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the second N site, N is bonded to three equivalent Nb and three Mn atoms to form NMn3Nb3 octahedra that share corners with nine NMnNb5 octahedra, edges with nine NMn3Nb3 octahedra, and a faceface with one NMnNb5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. In the third N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fourth N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fifth N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the sixth N site, N is bonded to five Nb and one Mn atom to form NMnNb5 octahedra that share corners with nine NMn3Nb3 octahedra, edges with nine equivalent NMnNb5 octahedra, and a faceface with one NMn3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the seventh N site, N is bonded to three equivalent Nb and three Mn atoms to form NMn3Nb3 octahedra that share corners with nine NMn3Nb3 octahedra, edges with nine NMn3Nb3 octahedra, and a faceface with one NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. In the eighth N site, N is bonded to four Nb and two Mn atoms to form NMn2Nb4 octahedra that share corners with nine NMn2Nb4 octahedra, edges with nine NMn2Nb4 octahedra, and a faceface with one NMn3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(BO5)2 by Materials Project

Li3V3(BO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–36°. There are a spread of Li–O bond distances ranging from 1.92–2.40 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Li–O bond distances ranging from 1.93–2.42 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.73–2.07 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of V–O bond distances ranging from 2.00–2.20 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–58°. There are a spread of V–O bond distances ranging from 1.81–2.04 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 1.68–2.13 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–67°. There are a spread of V–O bond distances ranging from 1.77–2.10 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.53 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent V+3.67+ atoms to form distorted OLi3V2 square pyramids that share corners with three OLi2V2 tetrahedra, edges with two equivalent OLi3V2 square pyramids, an edgeedge with one OLiV3 tetrahedra, and edges with two equivalent OLi3B trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.67+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLi2V3 square pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted OLiV3 tetrahedra that share corners with three OLi3V2 square pyramids, corners with two equivalent OLiV3 tetrahedra, and an edgeedge with one OLi3V2 square pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V+3.67+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLi2V3 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.67+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B trigonal pyramids that share corners with two equivalent OLi2V2 tetrahedra, corners with two equivalent OLi3B trigonal pyramids, and edges with two equivalent OLi3V2 square pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one V+3.67+ atom. In the twentieth O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with two equivalent OLi2V2 tetrahedra, corners with two equivalent OLi3B trigonal pyramids, and an edgeedge with one OLi2V3 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Tl2O6 by Materials Project

Tl2Ca3O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent TlO6 octahedra, corners with six CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, edges with three CaO6 octahedra, edges with four equivalent TlO6 octahedra, and faces with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–72°. There are a spread of Ca–O bond distances ranging from 2.47–2.71 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with three equivalent CaO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–65°. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–65°. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with three TlO6 octahedra, and edges with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.68 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with four CaO6 octahedra, edges with four TlO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tl–O bond distances ranging from 2.13–2.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Tl3+ atoms to form OCa2Tl4 octahedra that share corners with four equivalent OCa2Tl4 octahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with four OCa2Tl4 octahedra, and edges with eight OCa4Tl square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to four Ca2+ and one Tl3+ atom to form distorted OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with three equivalent OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with two equivalent OCa4Tl trigonal bipyramids, edges with five OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and an edgeedge with one OCa4Tl trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Tl3+ atoms to form OCa4Tl2 octahedra that share corners with four equivalent OCa4Tl square pyramids, corners with two equivalent OCa4Tl trigonal bipyramids, edges with six OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with four equivalent OCa2Tl2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ca2+ and one Tl3+ atom to form distorted OCa4Tl square pyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with four OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and edges with two equivalent OCa4Tl trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Ca2+ and one Tl3+ atom to form distorted OCa4Tl trigonal bipyramids that share corners with three OCa2Tl4 octahedra, corners with six OCa4Tl square pyramids, corners with four equivalent OCa2Tl2 tetrahedra, edges with two equivalent OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–43°. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Tl3+ atoms to form OCa2Tl2 tetrahedra that share corners with four equivalent OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, and edges with three OCa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the seventh O2- site, O2- is bonded to two Ca2+ and four Tl3+ atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four equivalent OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5V2(MoO4)6 by Materials Project

K3Na5V2(MoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–2.88 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–2.85 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–2.89 Å. There are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.92 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.90 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.90 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.90 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.64–2.90 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.91–2.03 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.90–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two equivalent V4+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with six OK2Na2VMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eight OK3NaVMo octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with four OKNa3VMo octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twelve OK2Na2Mo2 octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with two equivalent OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent V4+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent OKNa3V2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with six OK2Na2VMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.33+ atoms. In the tenth O2- site, O2- is bonded to one K1+, three Na1+, one V4+, and one Mo+5.33+ atom to form distorted OKNa3VMo octahedra that share corners with six OK3NaVMo octahedra, edges with two equivalent OKNa3VMo octahedra, and faces with four OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.33+ atoms. In the twelfth O2- site, O2- is bonded to two K1+, two Na1+, one V4+, and one Mo+5.33+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK3NaVMo octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with four OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.33+ atoms. In the fifteenth O2- site, O2- is bonded to three K1+, one Na1+, one V4+, and one Mo+5.33+ atom to form distorted OK3NaVMo octahedra that share corners with six OK2Na2Mo2 octahedra, edges with two equivalent OK3NaVMo octahedra, and faces with five OKNa3V2 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V4+, and one Mo+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Mo(WO4)3 by Materials Project

K2Na2Mo(WO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six WO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.86 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.84 Å. There are three inequivalent W+4.67+ sites. In the first W+4.67+ site, W+4.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the second W+4.67+ site, W+4.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–2.02 Å. In the third W+4.67+ site, W+4.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.08 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.00–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W+4.67+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W+4.67+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W+4.67+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.67+ atoms to form a mixture of distorted edge, corner, and face-sharing OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.67+, and one Mo6+ atom to form a mixture of distorted edge, corner, and face-sharing OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O2- site, O2- is bonded to four equivalent K1+ and two W+4.67+ atoms to form distorted OK4W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O2- site, O2- is bonded to four equivalent Na1+ and two W+4.67+ atoms to form distorted ONa4W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four ONa4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O2- site, O2- is bonded to four equivalent K1+, one W+4.67+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O2- site, O2- is bonded to four equivalent Na1+, one W+4.67+, and one Mo6+ atom to form distorted ONa4MoW octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four ONa4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Fe2(CoO4)6 by Materials Project

Sr5Ca3Fe2(CoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.56–2.78 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.54–2.78 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.56–2.79 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–2.05 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.82–2.06 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the second O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the fourth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twelve OSr3CaCo2 octahedra, edges with four OSr4FeCo octahedra, and faces with six OSr3CaFe2 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 one Sr, three Ca, one Fe, and one Co atom. In the seventh O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OSr3CaFe2 octahedra, edges with four OSr4FeCo octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the ninth O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with two equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with two equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with six OSr2Ca2Co2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with six OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 6–62°. In the twelfth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaCo2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 6–62°. In the thirteenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two equivalent Co atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two equivalent Co atoms. In the fifteenth O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTiNi6 by Materials Project

TiTaNi6 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTa2Ti2Ni8 cuboctahedra, edges with eighteen NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa2Ti2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.60 Å) Ti–Ni bond lengths. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with six equivalent TaNi12 cuboctahedra, corners with twelve NiTa2Ti2Ni8 cuboctahedra, edges with eighteen NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTa2Ti2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.60 Å) Ta–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.61 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.63 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Ta, and eight Ni atoms to form distorted NiTa2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTa2Ti2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ti2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa2Ti2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSmEu2O4 by Materials Project

LiEu2SmO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SmO6 octahedra, corners with three equivalent EuO6 pentagonal pyramids, corners with two equivalent LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one EuO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SmO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, and edges with two equivalent EuO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. There are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six O2- atoms to form distorted EuO6 pentagonal pyramids that share corners with three SmO6 octahedra, corners with four EuO7 pentagonal bipyramids, corners with three equivalent LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, an edgeedge with one EuO7 pentagonal bipyramid, edges with two equivalent EuO6 pentagonal pyramids, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–75°. There are a spread of Eu–O bond distances ranging from 2.53–2.64 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.54–2.65 Å. In the third Eu2+ site, Eu2+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with four equivalent SmO6 octahedra, corners with two equivalent EuO6 pentagonal pyramids, edges with four SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, an edgeedge with one EuO6 pentagonal pyramid, edges with two equivalent LiO4 tetrahedra, and faces with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Eu–O bond distances ranging from 2.62–2.72 Å. In the fourth Eu2+ site, Eu2+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with four equivalent SmO6 octahedra, corners with two equivalent EuO6 pentagonal pyramids, edges with four SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, edges with two equivalent LiO4 tetrahedra, and faces with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Eu–O bond distances ranging from 2.62–2.72 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with four equivalent EuO7 pentagonal bipyramids, a cornercorner with one EuO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with four EuO7 pentagonal bipyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.40 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with four equivalent EuO7 pentagonal bipyramids, corners with two equivalent EuO6 pentagonal pyramids, a cornercorner with one LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with four EuO7 pentagonal bipyramids, edges with two equivalent EuO6 pentagonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, four Eu2+, and one Sm3+ atom to form distorted OLiSmEu4 octahedra that share corners with two equivalent OSm2Eu3 square pyramids, edges with two equivalent OLiSmEu4 octahedra, and edges with three OSm2Eu3 square pyramids. In the second O2- site, O2- is bonded to one Li1+, four Eu2+, and one Sm3+ atom to form distorted OLiSmEu4 octahedra that share corners with two equivalent OSm2Eu3 square pyramids, edges with two equivalent OLiSmEu4 octahedra, and edges with three OSm2Eu3 square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Eu2+, and one Sm3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Eu2+, and one Sm3+ atom. In the fifth O2- site, O2- is bonded to three Eu2+ and two equivalent Sm3+ atoms to form distorted OSm2Eu3 square pyramids that share corners with two equivalent OLiSmEu4 octahedra, edges with three OLiSmEu4 octahedra, and edges with four OSm2Eu3 square pyramids. The corner-sharing octahedral tilt angles are 20°. In the sixth O2- site, O2- is bonded to three Eu2+ and two equivalent Sm3+ atoms to form distorted OSm2Eu3 square pyramids that share corners with two equivalent OLiSmEu4 octahedra, edges with three OLiSmEu4 octahedra, and edges with four OSm2Eu3 square pyramids. The corner-sharing octahedral tilt angles are 19°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Eu2+, and two equivalent Sm3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Eu2+, and two equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGaFeCo3 by Materials Project

DyFeCo3Ga crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to four equivalent Fe, ten Co, and four equivalent Ga atoms. All Dy–Fe bond lengths are 3.21 Å. There are a spread of Dy–Co bond distances ranging from 2.88–3.24 Å. All Dy–Ga bond lengths are 3.17 Å. Fe is bonded to four equivalent Dy, six Co, and two equivalent Ga atoms to form distorted FeDy4Ga2Co6 cuboctahedra that share corners with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, corners with four equivalent GaDy4Fe2Co6 cuboctahedra, corners with eight equivalent FeDy4Ga2Co6 cuboctahedra, edges with two equivalent FeDy4Ga2Co6 cuboctahedra, edges with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, edges with four equivalent GaDy4Fe2Co6 cuboctahedra, faces with two equivalent FeDy4Ga2Co6 cuboctahedra, faces with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, and faces with four equivalent GaDy4Fe2Co6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) Fe–Co bond lengths. Both Fe–Ga bond lengths are 2.54 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, two equivalent Fe, two equivalent Co, and two equivalent Ga atoms. Both Co–Co bond lengths are 2.44 Å. Both Co–Ga bond lengths are 2.53 Å. In the second Co site, Co is bonded to four equivalent Dy, two equivalent Fe, four equivalent Co, and two equivalent Ga atoms to form distorted CoDy4Ga2Fe2Co4 cuboctahedra that share corners with four equivalent FeDy4Ga2Co6 cuboctahedra, corners with four equivalent GaDy4Fe2Co6 cuboctahedra, corners with eight equivalent CoDy4Ga2Fe2Co4 cuboctahedra, edges with two equivalent CoDy4Ga2Fe2Co4 cuboctahedra, edges with four equivalent FeDy4Ga2Co6 cuboctahedra, edges with four equivalent GaDy4Fe2Co6 cuboctahedra, faces with two equivalent CoDy4Ga2Fe2Co4 cuboctahedra, faces with four equivalent FeDy4Ga2Co6 cuboctahedra, and faces with four equivalent GaDy4Fe2Co6 cuboctahedra. Both Co–Ga bond lengths are 2.51 Å. Ga is bonded to four equivalent Dy, two equivalent Fe, and six Co atoms to form GaDy4Fe2Co6 cuboctahedra that share corners with four equivalent FeDy4Ga2Co6 cuboctahedra, corners with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, corners with eight equivalent GaDy4Fe2Co6 cuboctahedra, edges with two equivalent GaDy4Fe2Co6 cuboctahedra, edges with four equivalent FeDy4Ga2Co6 cuboctahedra, edges with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra, faces with two equivalent GaDy4Fe2Co6 cuboctahedra, faces with four equivalent FeDy4Ga2Co6 cuboctahedra, and faces with four equivalent CoDy4Ga2Fe2Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Co3Pt3Se32 by Materials Project

Ta12Co3Pt3Se32 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ta12Co3Pt3Se32 sheets oriented in the (1, 0, 0) direction. there are twelve inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 3.05 Å. There are a spread of Ta–Se bond distances ranging from 2.56–2.80 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.64 Å. In the third Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–Se bond distances ranging from 2.53–2.65 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.65 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.61–2.63 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.60–2.62 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the ninth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.58–2.68 Å. In the tenth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with two equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.71 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the second Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the third Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.48 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pt–Se bond lengths. In the third Pt+0.67- site, Pt+0.67- is bonded in a 9-coordinate geometry to four Ta5+ and five Se2- atoms. There are two shorter (2.50 Å) and three longer (2.57 Å) Pt–Se bond lengths. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Pt+0.67- atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventeenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt+0.67- atoms. In the twentieth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirtieth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnCoO5 by Materials Project

Li3MnCoO5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.03–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 2.01–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗