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DOE OSTI2020

Materials Data on K4Na4NbW7O24 by Materials Project

K4Na4NbW7O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm 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, a faceface with one NbO6 octahedra, and faces with seven WO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.87 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, a faceface with one NbO6 octahedra, and faces with seven WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.85 Å. Nb5+ is bonded to six O2- atoms to form NbO6 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 Nb–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent W5+ sites. In the first W5+ site, W5+ 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 2.05–2.11 Å. In the second W5+ site, W5+ 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 1.91–2.05 Å. In the third W5+ site, W5+ 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 1.96–2.08 Å. In the fourth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 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 1.94–1.99 Å. In the fifth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent 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 is two shorter (1.98 Å) and four longer (2.01 Å) W–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with fourteen ONa4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two W5+ atoms to form distorted ONa4W2 octahedra that share corners with ten OK4W2 octahedra and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with sixteen OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W5+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+, one Nb5+, and one W5+ atom to form distorted OK4NbW octahedra that share corners with twenty OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with four equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Nb5+, and one W5+ atom. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with five OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with sixteen OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NbNi4)3 by Materials Project

Ti(NbNi4)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.53–2.63 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.57–2.63 Å. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.54–2.64 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the second Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. In the third Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.68 Å. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. In the sixth Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded to one Ti, three Nb, and eight Ni atoms to form distorted NiTiNb3Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with four equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one TiNi12 cuboctahedra, faces with five NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SrTa5O15 by Materials Project

Na4SrTa5O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.04 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.05 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.04 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.03 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.03 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share a cornercorner with one SrO12 cuboctahedra, corners with eleven NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. There are six inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ta–O bond lengths. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the third Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are three shorter (1.99 Å) and three longer (2.02 Å) Ta–O bond lengths. In the fourth Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fifth Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. In the sixth Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two Ta+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Ta+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Ta+4.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni15Sb by Materials Project

Ni15Al4Sb is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sb atoms to form NiNi8Sb4 cuboctahedra that share corners with twelve NiNi8Sb4 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Sb2 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. All Ni–Ni bond lengths are 2.62 Å. All Ni–Sb bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiNi8Sb4 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with sixteen NiAl2Ni8Sb2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.55 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Sb atoms to form distorted NiAl2Ni8Sb2 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with sixteen NiNi8Sb4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.53 Å. Both Ni–Sb bond lengths are 2.62 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. All Ni–Al bond lengths are 2.53 Å. In the seventh Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Sb atoms to form distorted NiAl2Ni8Sb2 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with sixteen NiNi8Sb4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.53 Å. Both Ni–Sb bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiNi8Sb4 cuboctahedra, a faceface with one SbNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Sb is bonded to twelve Ni atoms to form SbNi12 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Sb2 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with twelve NiNi8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Mg by Materials Project

MgTm5 is Magnesium-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Tm atoms to form MgTm12 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with six equivalent MgTm12 cuboctahedra, edges with twelve TmTm10Mg2 cuboctahedra, and faces with twenty TmTm10Mg2 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.49 Å) Mg–Tm bond lengths. There are twelve inequivalent Tm sites. In the first Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the second Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the third Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the fourth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.49 Å. In the fifth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are two shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the sixth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the seventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are one shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the eighth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. There are two shorter (3.43 Å) and three longer (3.49 Å) Tm–Tm bond lengths. In the ninth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. Both Tm–Tm bond lengths are 3.38 Å. In the tenth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the eleventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm9Mg3 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the twelfth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 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 Mn3Bi by Materials Project

Mn3Bi is Uranium Silicide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.82–2.94 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the second Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the third Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the fourth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.84–2.94 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the fifth Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the sixth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.82–2.92 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the seventh Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.83–2.95 Å. There are one shorter (2.92 Å) and three longer (2.93 Å) Mn–Bi bond lengths. In the eighth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are one shorter (2.83 Å) and one longer (2.84 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the ninth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.83–2.93 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the tenth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the eleventh Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the twelfth Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are one shorter (2.83 Å) and three longer (2.84 Å) Mn–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the second Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the third Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the fourth Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li27As10 by Materials Project

Li27As10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–As bond distances ranging from 2.60–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.70- atoms. There are a spread of Li–As bond distances ranging from 2.86–3.14 Å. In the third Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with five LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.85–3.12 Å. In the fifth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–As bond distances ranging from 2.69–2.71 Å. In the sixth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–As bond distances ranging from 2.58–2.72 Å. In the seventh Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the eighth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Li–As bond distances ranging from 2.69–2.71 Å. In the ninth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–As bond distances ranging from 2.64–2.71 Å. In the tenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–As bond distances ranging from 2.60–2.70 Å. In the eleventh Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with seven LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.91–3.12 Å. In the twelfth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the thirteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Li–As bond distances ranging from 2.68–2.72 Å. In the fourteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–As bond distances ranging from 2.57–2.73 Å. In the fifteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–As bond distances ranging from 2.58–2.67 Å. In the sixteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Li–As bond distances ranging from 2.61–2.74 Å. In the seventeenth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with seven LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.98–3.09 Å. In the eighteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are one shorter (2.66 Å) and three longer (2.71 Å) Li–As bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–As bond distances ranging from 2.62–2.70 Å. In the twentieth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with six LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.92–3.12 Å. In the twenty-first Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with five LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–As bond distances ranging from 2.58–2.73 Å. In the twenty-second Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–As bond distances ranging from 2.59–2.75 Å. In the twenty-third Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are two shorter (2.60 Å) and two longer (2.67 Å) Li–As bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with two equivalent LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with eight LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–As bond distances ranging from 2.84–3.10 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form LiAs6 octahedra that share corners with six LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with five LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.97–3.10 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–As bond distances ranging from 2.60–2.73 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with five LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–As bond distances ranging from 2.59–2.74 Å. There are ten inequivalent As+2.70- sites. In the first As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the second As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the third As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the fourth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the fifth As+2.70- site, As+2.70- is bonded in a 9-coordinate geometry to thirteen Li1+ atoms. In the sixth As+2.70- site, As+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the seventh As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the eighth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to thirteen Li1+ atoms. In the ninth As+2.70- site, As+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the tenth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4NdNb2Al3O15 by Materials Project

Sr4NdNb2Al3O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four AlO6 octahedra. There are six shorter (2.76 Å) and six longer (2.78 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four AlO6 octahedra. There are six shorter (2.76 Å) and six longer (2.77 Å) Sr–O bond lengths. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent NdO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.55–2.83 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.00 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six AlO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent AlO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.92 Å. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.91 Å. In the fourth Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Al–O bond lengths are 1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, one Nb5+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMn2O6 by Materials Project

SrLaMn2O6 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.99 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.99 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–3.00 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–3.00 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.89 Å. There are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is two shorter (1.95 Å) and four longer (1.97 Å) Mn–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi3 by Materials Project

HfNi3 is beta Cu3Ti-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent HfNi12 cuboctahedra, corners with twelve NiHf4Ni8 cuboctahedra, edges with eighteen NiHf4Ni8 cuboctahedra, faces with eight equivalent HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.66 Å) Hf–Ni bond lengths. In the second Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six NiHf4Ni8 cuboctahedra, corners with nine equivalent HfNi12 cuboctahedra, edges with twenty-one NiHf4Ni8 cuboctahedra, faces with seven HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are a spread of Hf–Ni bond distances ranging from 2.63–2.68 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are four shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the third Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. The Ni–Hf bond length is 2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the fourth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. The Ni–Ni bond length is 2.58 Å. In the fifth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are one shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Hf bond distances ranging from 2.63–2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the seventh Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Hf bond distances ranging from 2.63–2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the eighth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and one longer (2.64 Å) Ni–Hf bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the ninth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are four shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are three shorter (2.58 Å) and two longer (2.63 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCr2(FeO4)6 by Materials Project

SmLa7Cr2(FeO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. All Sm–O bond lengths are 2.78 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are two shorter (2.78 Å) and ten longer (2.79 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.96 Å) and five longer (1.97 Å) Cr–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmMn2(FeO4)6 by Materials Project

SmLa7Mn2(FeO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.71–2.81 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.75–2.84 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.82 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.81 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.84 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.92 Å) and five longer (1.93 Å) Mn–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCo6(CuO12)2 by Materials Project

SmLa7Co6(CuO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.66–2.69 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.72 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.74 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.71 Å) La–O bond lengths. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.88 Å) and four longer (1.94 Å) Co–O bond length. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.93–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.33+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.33+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.33+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.33+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaRu2O9 by Materials Project

Ba3Ru2NaO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.27 Å) and two longer (2.28 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.25 Å) and two longer (2.32 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (2.23 Å) and two longer (2.34 Å) Na–O bond lengths. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.07 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.89–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–O bond distances ranging from 2.91–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. There are three inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.89 Å) and three longer (2.07 Å) Ru–O bond length. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ru–O bond distances ranging from 1.90–2.08 Å. In the third Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ru–O bond distances ranging from 1.85–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2Mo3 by Materials Project

Mo3Co2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.61–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the second Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.62–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.01 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.84 Å. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.02 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the fifth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.61 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the sixth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.65–2.84 Å. In the seventh Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are one shorter (2.61 Å) and one longer (3.01 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.56–2.83 Å. In the eighth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and seven Co atoms. The Mo–Mo bond length is 2.61 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the ninth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. Both Mo–Mo bond lengths are 2.89 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the tenth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the eleventh Mo site, Mo is bonded in a 12-coordinate geometry to six Mo and five Co atoms. Both Mo–Mo bond lengths are 2.90 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.96 Å. In the twelfth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.94 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.63 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.62 Å) Co–Co bond lengths. In the third Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the sixth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the seventh Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. In the eighth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co9Mo by Materials Project

V2MoCo9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent MoCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six CoV3Co8Mo cuboctahedra, edges with twenty-one CoV3Co8Mo cuboctahedra, faces with three equivalent MoCo12 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with twelve CoV3Co8Mo cuboctahedra. There are a spread of V–Co bond distances ranging from 2.47–2.53 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV3Co8Mo cuboctahedra, edges with eighteen CoV3Co8Mo cuboctahedra, faces with four equivalent VCo12 cuboctahedra, faces with four equivalent MoCo12 cuboctahedra, and faces with twelve CoV3Co8Mo cuboctahedra. There are six shorter (2.51 Å) and six longer (2.52 Å) V–Co bond lengths. Mo is bonded to twelve Co atoms to form MoCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent MoCo12 cuboctahedra, corners with six equivalent CoV3Co8Mo cuboctahedra, edges with twenty-one CoV3Co8Mo cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV3Co8Mo cuboctahedra. There are a spread of Mo–Co bond distances ranging from 2.50–2.56 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to three V, one Mo, and eight Co atoms to form distorted CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with three equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. The Co–V bond length is 2.51 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.60 Å. In the second Co site, Co is bonded to three V, one Mo, and eight Co atoms to form distorted CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with three equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.60 Å. In the third Co site, Co is bonded to three V, one Mo, and eight Co atoms to form distorted CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with three equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are two shorter (2.46 Å) and two longer (2.50 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two V, two equivalent Mo, and eight Co atoms to form distorted CoV2Co8Mo2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.58 Å. In the fifth Co site, Co is bonded to three V, one Mo, and eight Co atoms to form CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent MoCo12 cuboctahedra, corners with fourteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8Mo cuboctahedra. There are three shorter (2.49 Å) and two longer (2.54 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to two V, two equivalent Mo, and eight Co atoms to form distorted CoV2Co8Mo2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are one shorter (2.47 Å) and one longer (2.51 Å) Co–V bond lengths. Both Co–Mo bond lengths are 2.52 Å. There are a spread of Co–Co bond distances ranging from 2.45–2.58 Å. In the seventh Co site, Co is bonded to three V, one Mo, and eight Co atoms to form CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent MoCo12 cuboctahedra, corners with fourteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8Mo cuboctahedra. The Co–V bond length is 2.53 Å. There are a spread of Co–Co bond distances ranging from 2.46–2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaTi3O9 by Materials Project

Sr2CaTi3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.52–3.00 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.08 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.06 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Ca2+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗