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DOE OSTI2020

Materials Data on Tb5Mg by Materials Project

MgTb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Tb atoms to form MgTb12 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with six equivalent MgTb12 cuboctahedra, edges with twelve TbTb10Mg2 cuboctahedra, and faces with twenty TbTb10Mg2 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.56 Å) Mg–Tb bond lengths. There are eight inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the second Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb9Mg3 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the third Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the fourth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are one shorter (3.44 Å) and three longer (3.56 Å) Tb–Tb bond lengths. In the fifth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. There are a spread of Tb–Tb bond distances ranging from 3.44–3.56 Å. In the sixth Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb9Mg3 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are one shorter (3.44 Å) and one longer (3.51 Å) Tb–Tb bond lengths. In the seventh Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. There are one shorter (3.44 Å) and three longer (3.56 Å) Tb–Tb bond lengths. In the eighth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. The Tb–Tb bond length is 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Cd by Materials Project

Mg5Cd crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are three shorter (3.09 Å) and two longer (3.27 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. All Mg–Cd bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.28 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are two shorter (3.08 Å) and one longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.28 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are three shorter (3.09 Å) and one longer (3.30 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.09 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg12 cuboctahedra, edges with twelve MgMg10Cd2 cuboctahedra, and faces with twenty MgMg10Cd2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Na4YHo3Cl24 by Materials Project

Cs8Na4Ho3YCl24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four HoCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one YCl6 octahedra, faces with three equivalent HoCl6 octahedra, and faces with four NaCl6 octahedra. There are three shorter (3.85 Å) and nine longer (3.86 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one HoCl6 octahedra, faces with three equivalent YCl6 octahedra, and faces with four equivalent NaCl6 octahedra. There are three shorter (3.85 Å) and nine longer (3.86 Å) Cs–Cl bond lengths. In the fourth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with four NaCl6 octahedra, and faces with four HoCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six HoCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with three equivalent HoCl6 octahedra, corners with three equivalent YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.80 Å) and three longer (2.82 Å) Na–Cl bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4CoPt3 by Materials Project

Nb4CoPt3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Co and six Pt atoms. Both Nb–Co bond lengths are 2.78 Å. There are four shorter (2.78 Å) and two longer (2.97 Å) Nb–Pt bond lengths. In the second Nb site, Nb is bonded to four Nb, two equivalent Co, and six Pt atoms to form distorted NbNb4Co2Pt6 cuboctahedra that share corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with four equivalent PtNb8Pt4 cuboctahedra, corners with six equivalent NbNb4Co2Pt6 cuboctahedra, edges with two equivalent CoNb8Co2Pt2 cuboctahedra, edges with ten PtNb8Pt4 cuboctahedra, faces with two equivalent CoNb8Co2Pt2 cuboctahedra, faces with six PtNb8Pt4 cuboctahedra, and faces with ten NbNb4Co2Pt6 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.92 Å) Nb–Nb bond lengths. Both Nb–Co bond lengths are 2.78 Å. There are four shorter (2.82 Å) and two longer (2.92 Å) Nb–Pt bond lengths. In the third Nb site, Nb is bonded to two equivalent Nb, four equivalent Co, and four Pt atoms to form distorted NbNb2Co4Pt4 cuboctahedra that share corners with four equivalent NbNb2Co4Pt4 cuboctahedra, corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with twelve PtNb8Co2Pt2 cuboctahedra, edges with four equivalent PtNb8Pt4 cuboctahedra, faces with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with four PtNb8Co2Pt2 cuboctahedra, and faces with ten NbNb4Co2Pt6 cuboctahedra. All Nb–Co bond lengths are 2.78 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Nb–Pt bond lengths. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to eight Pt atoms. There are a spread of Nb–Pt bond distances ranging from 2.81–2.89 Å. Co is bonded to eight Nb, two equivalent Co, and two equivalent Pt atoms to form distorted CoNb8Co2Pt2 cuboctahedra that share corners with four equivalent PtNb8Pt4 cuboctahedra, corners with six equivalent CoNb8Co2Pt2 cuboctahedra, corners with eight NbNb4Co2Pt6 cuboctahedra, edges with two equivalent NbNb4Co2Pt6 cuboctahedra, edges with six PtNb8Pt4 cuboctahedra, faces with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with six NbNb4Co2Pt6 cuboctahedra, and faces with eight PtNb8Co2Pt2 cuboctahedra. Both Co–Co bond lengths are 2.82 Å. Both Co–Pt bond lengths are 2.90 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to eight Nb and four Pt atoms to form distorted PtNb8Pt4 cuboctahedra that share corners with four equivalent NbNb4Co2Pt6 cuboctahedra, corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with six equivalent PtNb8Pt4 cuboctahedra, edges with two equivalent CoNb8Co2Pt2 cuboctahedra, edges with four equivalent PtNb8Co2Pt2 cuboctahedra, edges with six NbNb4Co2Pt6 cuboctahedra, faces with two equivalent NbNb4Co2Pt6 cuboctahedra, and faces with twelve PtNb8Pt4 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.90 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded to eight Nb, two equivalent Co, and two equivalent Pt atoms to form distorted PtNb8Co2Pt2 cuboctahedra that share corners with six equivalent NbNb2Co4Pt4 cuboctahedra, corners with ten PtNb8Co2Pt2 cuboctahedra, edges with four equivalent NbNb4Co2Pt6 cuboctahedra, edges with six PtNb8Pt4 cuboctahedra, faces with two equivalent NbNb2Co4Pt4 cuboctahedra, faces with six equivalent CoNb8Co2Pt2 cuboctahedra, and faces with six PtNb8Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.82 Å. In the third Pt site, Pt is bonded to eight Nb and four Pt atoms to form distorted PtNb8Pt4 cuboctahedra that share corners with six equivalent NbNb2Co4Pt4 cuboctahedra, corners with ten PtNb8Co2Pt2 cuboctahedra, edges with two equivalent PtNb8Co2Pt2 cuboctahedra, edges with four equivalent NbNb4Co2Pt6 cuboctahedra, edges with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with two equivalent CoNb8Co2Pt2 cuboctahedra, faces with six NbNb4Co2Pt6 cuboctahedra, and faces with ten PtNb8Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

Sr3NdTaAl3O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.06 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.99 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.46–3.05 Å. In the second Nd site, Nd is bonded to twelve O atoms to form distorted NdO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four AlO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.45–2.90 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Al–O bond distances ranging from 1.92–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the second O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the third O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the fourth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with three OSr4Al2 octahedra and a faceface with one OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two equivalent Ta atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the seventh O site, O is bonded to three Sr, one Nd, and two equivalent Al atoms to form a mixture of distorted corner and face-sharing OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, and two Al atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the thirteenth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two equivalent Al atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Sr, three Nd, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa6(FeCo)3 by Materials Project

ZrGa6(FeCo)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zr is bonded to four Fe, six Co, and eight Ga atoms to form distorted ZrGa8Fe4Co6 hexagonal bipyramids that share corners with six equivalent ZrGa8Fe4Co6 hexagonal bipyramids, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with eight CoZr2Ga6Fe3Co cuboctahedra, faces with twelve FeGa6Co4 cuboctahedra, and faces with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are two shorter (3.23 Å) and two longer (3.25 Å) Zr–Fe bond lengths. There are a spread of Zr–Co bond distances ranging from 3.19–3.25 Å. There are a spread of Zr–Ga bond distances ranging from 2.80–2.94 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Co and six Ga atoms to form distorted FeGa6Co4 cuboctahedra that share corners with four equivalent CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent CoZr2Ga6Fe3Co cuboctahedra, edges with four FeZr2Ga6Fe2Co2 cuboctahedra, faces with four CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are two shorter (2.48 Å) and two longer (2.49 Å) Fe–Co bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.50–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted FeZr2Ga6Fe2Co2 cuboctahedra that share corners with six CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with two equivalent FeZr2Ga6Fe2Co2 cuboctahedra, faces with six CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.49 Å. Both Fe–Co bond lengths are 2.46 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. In the third Fe site, Fe is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted FeZr2Ga6Fe2Co2 cuboctahedra that share corners with six CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with two equivalent FeZr2Ga6Fe2Co2 cuboctahedra, faces with six CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. Both Fe–Co bond lengths are 2.48 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Zr, three Fe, one Co, and six Ga atoms to form distorted CoZr2Ga6Fe3Co cuboctahedra that share corners with six FeGa6Co4 cuboctahedra, corners with eight CoZr2Ga6Fe3Co cuboctahedra, edges with three FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, an edgeedge with one ZrGa8Fe4Co6 hexagonal bipyramid, faces with three CoZr2Ga6Fe3Co cuboctahedra, faces with five FeGa6Co4 cuboctahedra, and faces with three equivalent ZrGa8Fe4Co6 hexagonal bipyramids. The Co–Co bond length is 2.54 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.62 Å. In the second Co site, Co is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted CoZr2Ga6Fe2Co2 cuboctahedra that share corners with four FeZr2Ga6Fe2Co2 cuboctahedra, corners with eight CoZr2Ga6Fe3Co cuboctahedra, edges with two equivalent CoZr2Ga6Fe3Co cuboctahedra, edges with four FeZr2Ga6Fe2Co2 cuboctahedra, edges with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids, faces with four equivalent CoZr2Ga6Fe3Co cuboctahedra, faces with six FeGa6Co4 cuboctahedra, and faces with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are a spread of Co–Ga bond distances ranging from 2.50–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Zr, three Fe, and three Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Zr, three Fe, three Co, and one Ga atom. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Zr, three Fe, and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with six equivalent MgLa12 cuboctahedra, edges with twelve LaLa10Mg2 cuboctahedra, and faces with twenty LaLa10Mg2 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.70 Å) Mg–La bond lengths. There are eight inequivalent La sites. In the first La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are a spread of La–La bond distances ranging from 3.59–3.80 Å. In the second La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are three shorter (3.59 Å) and three longer (3.70 Å) La–La bond lengths. In the third La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. All La–La bond lengths are 3.68 Å. In the fourth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are four shorter (3.65 Å) and two longer (3.80 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are two shorter (3.65 Å) and one longer (3.80 Å) La–La bond lengths. In the sixth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. In the seventh La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. All La–Mg bond lengths are 3.70 Å. There are three shorter (3.68 Å) and three longer (3.70 Å) La–La bond lengths. In the eighth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. Both La–Mg bond lengths are 3.61 Å. There are a spread of La–La bond distances ranging from 3.59–3.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi3 by Materials Project

Ni3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with twelve equivalent TiNi12 cuboctahedra, edges with twenty-four NiTi4Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. All Ti–Ni bond lengths are 2.55 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi4Ni8 cuboctahedra, edges with eighteen NiTi4Ni8 cuboctahedra, faces with eight TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.57 Å) Ti–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ti and eight Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi4Ni8 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with twelve NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with sixteen NiTi4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.55 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Ti and eight Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi4Ni8 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with twelve NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with sixteen NiTi4Ni8 cuboctahedra. There are four shorter (2.53 Å) and two longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with eight TiNi12 cuboctahedra, edges with sixteen NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.62 Å. In the fourth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve equivalent NiTi4Ni8 cuboctahedra, edges with eight TiNi12 cuboctahedra, edges with sixteen NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.62 Å. In the fifth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with eight TiNi12 cuboctahedra, edges with sixteen NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.62 Å. In the sixth Ni site, Ni is bonded to four Ti and eight Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi4Ni8 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with twelve NiTi4Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with sixteen NiTi4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11Sb3 by Materials Project

Cu11Sb3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with eight equivalent SbCu12 cuboctahedra, corners with ten CuCu8Sb4 cuboctahedra, edges with eighteen CuCu8Sb4 cuboctahedra, faces with six SbCu12 cuboctahedra, and faces with fourteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.99 Å. There are two shorter (2.78 Å) and two longer (2.81 Å) Cu–Sb bond lengths. In the second Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu8Sb4 cuboctahedra, edges with four SbCu12 cuboctahedra, edges with fourteen CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.81 Å. There are a spread of Cu–Sb bond distances ranging from 2.73–2.83 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with eight equivalent SbCu12 cuboctahedra, corners with ten CuCu8Sb4 cuboctahedra, edges with two equivalent SbCu12 cuboctahedra, edges with sixteen CuCu8Sb4 cuboctahedra, faces with three equivalent SbCu12 cuboctahedra, and faces with seventeen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.78 Å. There are a spread of Cu–Sb bond distances ranging from 2.70–2.75 Å. In the fourth Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.99 Å. There are a spread of Cu–Sb bond distances ranging from 2.73–2.84 Å. In the fifth Cu site, Cu is bonded to ten Cu and two equivalent Sb atoms to form distorted CuCu10Sb2 cuboctahedra that share a cornercorner with one SbCu12 cuboctahedra, corners with seventeen CuCu9Sb3 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with four equivalent SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.97 Å. Both Cu–Sb bond lengths are 2.74 Å. In the sixth Cu site, Cu is bonded to nine Cu and three Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with two equivalent SbCu12 cuboctahedra, edges with sixteen CuCu8Sb4 cuboctahedra, faces with five SbCu12 cuboctahedra, and faces with fifteen CuCu8Sb4 cuboctahedra. There are two shorter (2.76 Å) and one longer (2.85 Å) Cu–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share corners with eighteen CuCu9Sb3 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with six SbCu12 cuboctahedra, and faces with fourteen CuCu8Sb4 cuboctahedra. In the second Sb site, Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share a cornercorner with one SbCu12 cuboctahedra, corners with seventeen CuCu8Sb4 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaVS3 by Materials Project

BaVS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Ba–S bond distances ranging from 3.34–3.51 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Ba–S bond distances ranging from 3.35–3.53 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–S bond distances ranging from 3.37–3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ba–S bond distances ranging from 3.34–3.51 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.21–2.69 Å. In the second V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.19–2.74 Å. In the third V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.21–2.63 Å. In the fourth V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.22–2.60 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(Nb3S14)2 by Materials Project

Ba11(Nb3S14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.44–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–S bond distances ranging from 3.36–3.70 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.68 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.60 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.39–3.72 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.61 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.53 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ba–S bond distances ranging from 3.32–3.61 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.83 Å. In the second Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.56 Å. In the third Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.75 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.78 Å. In the fifth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.54 Å. In the sixth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.29–2.77 Å. There are twenty-eight inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the second S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the sixth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the seventh S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the ninth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the tenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the eleventh S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twelfth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the thirteenth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.10 Å. In the fourteenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the fifteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the sixteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventeenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the nineteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twentieth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-first S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-second S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twenty-fourth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the twenty-fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the twenty-sixth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to five Ba2+ and one S+1.86- atom. In the twenty-eighth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi9S10 by Materials Project

LiNi9S10 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–S bond distances ranging from 2.46–2.52 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–S bond distances ranging from 2.46–2.53 Å. There are eighteen inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.34–2.47 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ni–S bond distances ranging from 2.28–2.46 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.41 Å. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.43 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.51 Å. In the sixth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.29–2.52 Å. In the seventh Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.34–2.42 Å. In the eighth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.31–2.41 Å. In the ninth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.28–2.46 Å. In the tenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.29–2.52 Å. In the eleventh Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.34–2.48 Å. In the twelfth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.42 Å. In the thirteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.42 Å. In the fourteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.48 Å. In the fifteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.41 Å. In the sixteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.34–2.47 Å. In the seventeenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.41 Å. In the eighteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.51 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La3Ti4NbO18 by Materials Project

Ba3La3Ti4NbO18 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ba–O bond distances ranging from 2.75–3.16 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with four TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All La–O bond lengths are 2.42 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.90 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 three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.84 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.86 Å) and three longer (2.14 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There is three shorter (1.97 Å) and three longer (2.00 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There is three shorter (1.94 Å) and three longer (2.04 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is three shorter (1.89 Å) and three longer (2.09 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.92 Å) and three longer (2.17 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, three La3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTaSe3 by Materials Project

CsTaSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Cs–Se bond distances ranging from 3.85–3.92 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Cs–Se bond distances ranging from 3.85–3.93 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Cs–Se bond distances ranging from 3.84–3.94 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six CsSe12 cuboctahedra, corners with six TaSe6 octahedra, faces with eight CsSe12 cuboctahedra, and faces with six TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cs–Se bond distances ranging from 3.85–3.94 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.77 Å. In the third Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share corners with six CsSe12 cuboctahedra, faces with six CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.47–2.79 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2Ga2(CuO4)3 by Materials Project

CaTa2Ga2(CuO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four TaO6 octahedra and faces with four GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.53–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four TaO6 octahedra and faces with four GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.67 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five GaO6 octahedra, and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the sixth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Ga–O bond distances ranging from 2.01–2.05 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five TaO6 octahedra, and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Ta5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ta5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Fe16O41 by Materials Project

Sr16Fe16O41 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr sites. In the first Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the second Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.78–2.82 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.77–2.84 Å. In the fourth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.95 Å. In the fifth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.96 Å. In the sixth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.85 Å. In the seventh Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the eighth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.80–2.82 Å. In the ninth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.84 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three equivalent FeO6 octahedra and corners with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Fe–O bond distances ranging from 1.85–2.01 Å. In the second Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.83–2.01 Å. In the third Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.01 Å. In the fourth Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three equivalent FeO6 octahedra and corners with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Fe–O bond distances ranging from 1.85–2.02 Å. In the sixth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.01 Å. In the seventh Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.83–2.01 Å. In the eighth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.00 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the sixth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the thirteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the sixteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the eighteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the nineteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the twenty-first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twenty-second O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twenty-third O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaMo(OF)3 by Materials Project

K2NaMoO3F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve KO6F6 cuboctahedra, faces with six KO6F6 cuboctahedra, faces with four NaO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.88–3.24 Å. There are a spread of K–F bond distances ranging from 2.99–3.08 Å. In the second K1+ site, K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve KO6F6 cuboctahedra, faces with six KO6F6 cuboctahedra, faces with four NaO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.88–3.22 Å. There are a spread of K–F bond distances ranging from 2.98–3.09 Å. In the third K1+ site, K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve KO6F6 cuboctahedra, faces with six KO6F6 cuboctahedra, faces with four NaO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.90–3.24 Å. There are a spread of K–F bond distances ranging from 3.00–3.07 Å. In the fourth K1+ site, K1+ is bonded to six O2- and six F1- atoms to form KO6F6 cuboctahedra that share corners with twelve KO6F6 cuboctahedra, faces with six KO6F6 cuboctahedra, faces with four NaO3F3 octahedra, and faces with four MoO3F3 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.23 Å. There are a spread of K–F bond distances ranging from 2.96–3.11 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and three F1- atoms to form NaO3F3 octahedra that share corners with six MoO3F3 octahedra and faces with eight KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. There are a spread of Na–F bond distances ranging from 2.24–2.26 Å. In the second Na1+ site, Na1+ is bonded to three O2- and three F1- atoms to form NaO3F3 octahedra that share corners with six MoO3F3 octahedra and faces with eight KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are one shorter (2.41 Å) and two longer (2.46 Å) Na–O bond lengths. There are two shorter (2.25 Å) and one longer (2.26 Å) Na–F bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six NaO3F3 octahedra and faces with eight KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There is one shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are two shorter (2.02 Å) and one longer (2.23 Å) Mo–F bond lengths. In the second Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six NaO3F3 octahedra and faces with eight KO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There is one shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are two shorter (2.02 Å) and one longer (2.23 Å) Mo–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Mo6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Mo6+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Mo6+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li4Ti19O44 by Materials Project

Li4Ba4Ti19O44 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and a faceface with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with nine TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.82–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of Ba–O bond distances ranging from 2.83–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ba–O bond distances ranging from 2.71–3.20 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent LiO6 octahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. There are nineteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Ti–O bond distances ranging from 1.78–2.12 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with two TiO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.80–2.32 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of Ti–O bond distances ranging from 1.83–2.14 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the nineteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ti–O bond distances ranging from 1.80–2.18 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+,

36 MATERIALS SCIENCE↗