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DOE OSTI2020

Materials Data on BaNdMnCoO6 by Materials Project

NdBaMnCoO6 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.61–2.96 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Mn3+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Nd3+, one Mn3+, and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Bi by Materials Project

Mg6CeBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.48 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Mg–Ce bond lengths. Both Mg–Bi bond lengths are 3.30 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Bi2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Bi2 cuboctahedra, edges with four equivalent MgMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent BiCe2Mg10 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.45 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.22–3.41 Å. Both Mg–Ce bond lengths are 3.35 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent BiCe2Mg10 cuboctahedra, corners with six equivalent MgMg10Bi2 cuboctahedra, edges with two equivalent BiCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeMg10Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.45 Å. Ce is bonded to ten Mg and two equivalent Bi atoms to form distorted CeMg10Bi2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Bi2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent BiCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Ce–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Ce atoms to form distorted BiCe2Mg10 cuboctahedra that share corners with four equivalent MgMg10Bi2 cuboctahedra, corners with six equivalent BiCe2Mg10 cuboctahedra, edges with two equivalent MgMg10Bi2 cuboctahedra, edges with four equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8As5 by Materials Project

Zr8As5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.75–2.88 Å. In the second Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.86 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.76 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.82 Å. In the ninth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.96 Å. In the eleventh Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.79–2.96 Å. In the twelfth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.86 Å) Zr–As bond lengths. In the thirteenth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Zr–As bond lengths. In the fourteenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.73–2.84 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.80 Å. In the sixteenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.97–3.11 Å. There are ten inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the tenth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe74W13 by Materials Project

W13Fe74 is alpha-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are six inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.51–3.00 Å. In the second W site, W is bonded in a 3-coordinate geometry to one W and fifteen Fe atoms. The W–W bond length is 2.86 Å. There are a spread of W–Fe bond distances ranging from 2.51–2.98 Å. In the third W site, W is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.52–2.99 Å. In the fourth W site, W is bonded in a 3-coordinate geometry to one W and fifteen Fe atoms. The W–W bond length is 2.86 Å. There are a spread of W–Fe bond distances ranging from 2.51–2.98 Å. In the fifth W site, W is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.52–3.00 Å. In the sixth W site, W is bonded in a 12-coordinate geometry to four W and twelve Fe atoms. There are two shorter (2.76 Å) and ten longer (2.77 Å) W–Fe bond lengths. There are twenty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.77 Å. In the second Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, edges with eight FeFe8W4 cuboctahedra, and faces with eleven FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.60 Å. In the third Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.76 Å. In the fourth Fe site, Fe is bonded to four W and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.62 Å. In the fifth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe8W4 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.76 Å. In the sixth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six equivalent FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.76 Å. In the seventh Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.77 Å. In the eighth Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe8W4 cuboctahedra, and faces with eleven FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.62 Å. In the ninth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.76 Å. In the tenth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.77 Å. In the eleventh Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with six FeFe8W4 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, and faces with eleven FeFe9W3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the twelfth Fe site, Fe is bonded to four W and twelve Fe atoms to form a mixture of distorted corner and face-sharing FeFe12W4 tetrahedra. In the thirteenth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.68 Å. In the fourteenth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. In the fifteenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.68 Å. In the sixteenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.68 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.69 Å. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent W and eleven Fe atoms. Both Fe–Fe bond lengths are 2.68 Å. In the nineteenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. Both Fe–Fe bond lengths are 2.68 Å. In the twentieth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. Both Fe–Fe bond lengths are 2.69 Å. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. The Fe–Fe bond length is 2.55 Å. In the twenty-second Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. The Fe–Fe bond length is 2.55 Å. In the twenty-third Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdEr3Fe34 by Materials Project

Er3NdFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.27 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.26 Å. In the third Er site, Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.26 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the seventh Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. In the eighth Fe site, Fe is bonded to two Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeEr3Fe9 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to two Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the tenth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeEr3Fe9 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are one shorter (2.41 Å) and three longer (2.64 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. All Fe–Fe bond lengths are 2.63 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. In the sixteenth Fe site, Fe is bonded to three Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with fifteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.46 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeEr3Fe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2ErFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. In the eighteenth Fe site, Fe is bonded to three Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. In the nineteenth Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to three Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeEr3Fe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Ti by Materials Project

KMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Ti atoms to form KMg10Ti2 cuboctahedra that share corners with four equivalent MgK2Mg10 cuboctahedra, corners with six equivalent KMg10Ti2 cuboctahedra, edges with two equivalent MgK2Mg10 cuboctahedra, edges with four equivalent TiK2Mg10 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.26–3.38 Å. Both K–Ti bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. There are one shorter (3.02 Å) and one longer (3.54 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent TiK2Mg10 cuboctahedra, corners with six equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiK2Mg10 cuboctahedra, edges with four equivalent MgK2Mg10 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent KMg10Ti2 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.38 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent K, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.29 Å. Both Mg–Ti bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent KMg10Ti2 cuboctahedra, corners with six equivalent MgK2Mg10 cuboctahedra, edges with two equivalent KMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent TiK2Mg10 cuboctahedra. Ti is bonded to two equivalent K and ten Mg atoms to form TiK2Mg10 cuboctahedra that share corners with four equivalent MgMg10Ti2 cuboctahedra, corners with six equivalent TiK2Mg10 cuboctahedra, edges with two equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent KMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Technical Performance of Refractory Liners for Molten Chloride Salt Thermal Energy Storage Systems

A chloride-based molten-salt system that uses a ternary blend of MgCl2/KCl/NaCl is investigated to provide higher temperature thermal energy storage capability. Despite higher thermal stability, molten chlorides present several unique challenges, including the design of internal refractory-ceramic liners to prevent the corrosion and thermal stress of alloy tank shells. This work discusses issues and potential solutions related to containment of molten chloride salt, specifically the optimization of the refractory material at the molten salt interface (hot face). The down-selected hot face candidate limits permeation of salt through the material and forms a highly stable secondary surface phase in equilibrium with the molten salt. A mortar is created using the corrosion resistant hot face brick. Brick and mortar composite are subjected to mechanical stress/strain analysis, in order to calculate composite material properties and better inform thermomechanical models. The U.S. Department of Energy Generation 3 (DOE Gen3) program seeks to develop higher efficiency CSP plants that can provide cost-competitive, flexible power in the U.S. electric grid. The proposed Gen3 Liquid Pathway CSP plant closely resembles the configuration of current nitrate salt power towers with two-tank storage (Gen2). The differences between Gen2 and Gen3 include the types of compatible materials used in salt storage tank construction. Stainless steel loses strength at Gen3 temperatures, and although nickel superalloys would be capable of withstanding sustained high temperatures, these materials are prohibitively expensive at scale. Uninsulated tank shells also pose a significant risk as common steels are highly susceptible to chemical attack from molten chloride salt. To address these concerns, refractory-ceramic based containment materials are proposed to line the inside of the hot and cold storage tanks. In doing so, stainless or carbon steel shells may be used in construction depending on the level of insulation provided. The composition of the internal liner requires careful consideration to maximize the efficacy of multiple parameters including corrosion resistance, strength at operating temperature, durability, and cost. This is particularly true for the material at the interface with the salt, known as the "hot face", which is responsible for protecting the insulating layers between the tank shell and the hot face brick layer. The molten salt in this system is superheated over 300 °C above its freeze temperature. Therefore, unlike other industrial processes which use refractory-lined vessels, it is not expected that a freeze plane will develop in the hot face. Therefore, the hot face must be designed to withstand chemical corrosion and inhibit permeation of molten salt into the insulating layers. A down selection was performed to identify a hot face candidate best equipped to maintain thermal, mechanical, and chemical integrity when exposed to molten salt over extended periods of time. Long-duration chemical capability experiments were conducted with the down selected hot face refractory fully immersed in molten chloride salt for up to 3000 hours. The average salt penetration does not exceed 100 microns. When extrapolated to 20 and 30 years of continuous exposure, the expected salt penetration depth is approximately 2.0 mm and 2.9 mm, respectively. A magnesium-rich secondary phases develops at the salt/refractory interface. X-ray diffraction identifies the material as forsterite (Mg2SiO4), which is reported to form synthetically in molten chloride salt solutions. These results suggest the selected hot face will adequately inhibit salt permeation. While there is optimism that the hot face brick will inhibit salt permeation, mortar joints are typically the weakest point of a refractory brick liner. From a thermochemical perspective, differing thermal expansion coefficients may result in the mortar and brick to grow independent of each other, creating gaps through which molten salt can penetrate. To address this issue, NREL has developed an in-house mortar composed of the down selected hot face brick that has been shown to be compatible with the salt. Compressive stress/strain analyses have been performed on the brick/ mortar composites to generate stress/strain curves. Modulus of elasticity and Poisson's ratio of the composite may be calculated from the stress/strain curves, in order to provide more representative data to finite element mechanical models for accurate approximation of stress on the tank shell and the amount of thermal expansion expected within the tank liner.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2020

Materials Data on Ba4LiTa3O12 by Materials Project

Ba4LiTa3O12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.00 Å) and three longer (2.40 Å) Li–O bond lengths. 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 twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.33 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven TaO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.03 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.90 Å) and three longer (2.18 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (1.91 Å) and three longer (2.17 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3CuSb2O9 by Materials Project

Ba3CuSb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc 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, corners with three equivalent CuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.92–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with four SbO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.81–3.27 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with five SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.02 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.04 Å) and three longer (2.22 Å) Cu–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent SbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (1.98 Å) and three longer (2.10 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.99 Å) and three longer (2.06 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Cu2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LiNb3O12 by Materials Project

Ba4LiNb3O12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.99 Å) and three longer (2.39 Å) Li–O bond lengths. 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 twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ba–O bond distances ranging from 2.84–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.32 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with seven NbO6 octahedra. There are three shorter (2.88 Å) and nine longer (2.94 Å) Ba–O bond lengths. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (2.01 Å) and three longer (2.05 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (1.91 Å) and three longer (2.20 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.91 Å) and three longer (2.20 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni17S18 by Materials Project

Ni17S18 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.12+ sites. In the first Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.33–2.36 Å. In the second Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.43 Å. In the third Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.30–2.44 Å. In the fourth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.43 Å. In the fifth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the sixth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.30–2.44 Å. In the seventh Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. In the eighth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the ninth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.27–2.46 Å. In the tenth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the eleventh Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TaCrO6 by Materials Project

Ba2TaCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc 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 twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.87 Å) and six longer (2.91 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six equivalent CrO6 octahedra. There are six shorter (2.91 Å) and six longer (2.98 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CrO6 octahedra, and faces with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.77–3.20 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ta–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.08 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ta5+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti19Se20 by Materials Project

Ti19Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+2.11+ sites. In the first Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ti–Se bond distances ranging from 2.57–2.63 Å. In the second Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–Se bond distances ranging from 2.57–2.66 Å. In the third Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ti–Se bond distances ranging from 2.57–2.64 Å. In the fourth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–Se bond distances ranging from 2.59–2.67 Å. In the fifth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–Se bond distances ranging from 2.57–2.65 Å. In the sixth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–Se bond distances ranging from 2.57–2.66 Å. In the seventh Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–Se bond distances ranging from 2.58–2.64 Å. In the eighth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ti–Se bond distances ranging from 2.57–2.63 Å. In the ninth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (2.60 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the tenth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–Se bond distances ranging from 2.59–2.62 Å. In the eleventh Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.57 Å) and two longer (2.62 Å) Ti–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with six SeTi6 pentagonal pyramids, edges with five SeTi6 pentagonal pyramids, and edges with three equivalent SeTi5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.11+ atoms. In the third Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with three SeTi6 pentagonal pyramids, edges with nine SeTi6 pentagonal pyramids, and edges with two equivalent SeTi5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with three equivalent SeTi6 pentagonal pyramids, corners with two equivalent SeTi5 trigonal bipyramids, and edges with ten SeTi6 pentagonal pyramids. In the fifth Se2- site, Se2- is bonded to five Ti+2.11+ atoms to form distorted SeTi5 trigonal bipyramids that share corners with three SeTi6 pentagonal pyramids, corners with two equivalent SeTi5 trigonal bipyramids, and edges with eight SeTi6 pentagonal pyramids. In the sixth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form a mixture of distorted corner and edge-sharing SeTi6 pentagonal pyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.11+ atoms. In the eighth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with five SeTi6 pentagonal pyramids, a cornercorner with one SeTi5 trigonal bipyramid, and edges with ten SeTi6 pentagonal pyramids. In the ninth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with five SeTi6 pentagonal pyramids, edges with nine SeTi6 pentagonal pyramids, and an edgeedge with one SeTi5 trigonal bipyramid. In the tenth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with three SeTi6 pentagonal pyramids, edges with nine SeTi6 pentagonal pyramids, and edges with two equivalent SeTi5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa4Ti5O14F by Materials Project

KBa4Ti5O14F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with eight equivalent TiO5F octahedra. All K–O bond lengths are 2.88 Å. All K–F bond lengths are 2.83 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one KO8F4 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.86 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO5F octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO5F octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.94 Å) and four longer (2.01 Å) Ti–O bond length. The Ti–F bond length is 2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La2Zn(WO6)2 by Materials Project

Ba2La2ZnW2O12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.97 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with three equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one ZnO6 octahedra, and faces with three equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of La–O bond distances ranging from 2.55–2.91 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.94 Å) and three longer (1.97 Å) W–O bond length. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent WO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one La3+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three equivalent La3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11S16 by Materials Project

Tb11S16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.21 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.14 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.18 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.16 Å. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.02 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.03 Å. There are eight inequivalent S sites. In the first S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with six STb6 octahedra, corners with three STb5 square pyramids, corners with six STb5 trigonal bipyramids, edges with two STb6 octahedra, edges with two equivalent STb5 square pyramids, edges with two equivalent STb5 trigonal bipyramids, faces with four STb6 octahedra, and a faceface with one STb5 square pyramid. The corner-sharing octahedra tilt angles range from 21–48°. In the second S site, S is bonded to five Tb atoms to form distorted STb5 square pyramids that share corners with seven STb6 octahedra, corners with six STb5 square pyramids, corners with three STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two STb5 trigonal bipyramids, and faces with three STb6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. In the third S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with five STb6 octahedra, corners with five STb5 square pyramids, corners with five STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two equivalent STb5 square pyramids, an edgeedge with one STb5 trigonal bipyramid, faces with three STb6 octahedra, and faces with two STb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–50°. In the fourth S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with eight STb6 octahedra, corners with two STb5 square pyramids, corners with five STb5 trigonal bipyramids, edges with three STb6 octahedra, an edgeedge with one STb5 square pyramid, edges with two equivalent STb5 trigonal bipyramids, faces with two STb6 octahedra, and faces with three STb5 square pyramids. The corner-sharing octahedra tilt angles range from 18–52°. In the fifth S site, S is bonded to five Tb atoms to form STb5 trigonal bipyramids that share corners with ten STb6 octahedra, corners with three STb5 square pyramids, edges with three STb6 octahedra, edges with two STb5 square pyramids, edges with three STb5 trigonal bipyramids, and faces with two STb6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the sixth S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with eight STb6 octahedra, corners with five STb5 square pyramids, corners with two STb5 trigonal bipyramids, edges with four STb6 octahedra, an edgeedge with one STb5 square pyramid, an edgeedge with one STb5 trigonal bipyramid, faces with two equivalent STb6 octahedra, a faceface with one STb5 square pyramid, and faces with two STb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. In the seventh S site, S is bonded to five Tb atoms to form STb5 trigonal bipyramids that share corners with eight STb6 octahedra, corners with four STb5 square pyramids, a cornercorner with one STb5 trigonal bipyramid, edges with three STb6 octahedra, edges with two STb5 square pyramids, edges with three STb5 trigonal bipyramids, and faces with two STb6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the eighth S site, S is bonded to five Tb atoms to form distorted STb5 square pyramids that share corners with eight STb6 octahedra, corners with four equivalent STb5 square pyramids, corners with four STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two STb5 trigonal bipyramids, faces with two STb6 octahedra, and a faceface with one STb5 square pyramid. The corner-sharing octahedra tilt angles range from 11–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11S16 by Materials Project

Dy11S16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.17 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.14 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.02 Å. In the fourth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.23 Å. In the fifth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.15 Å. In the sixth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.03 Å. There are eight inequivalent S sites. In the first S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with ten SDy6 octahedra, corners with three SDy5 square pyramids, edges with three SDy6 octahedra, edges with two SDy5 square pyramids, edges with three SDy5 trigonal bipyramids, and faces with two SDy6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the second S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with eight SDy6 octahedra, corners with four SDy5 square pyramids, a cornercorner with one SDy5 trigonal bipyramid, edges with three SDy6 octahedra, edges with two SDy5 square pyramids, edges with three SDy5 trigonal bipyramids, and faces with two SDy6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. In the third S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with six SDy6 octahedra, corners with three SDy5 square pyramids, corners with six SDy5 trigonal bipyramids, edges with two SDy6 octahedra, edges with two equivalent SDy5 square pyramids, edges with two equivalent SDy5 trigonal bipyramids, faces with four SDy6 octahedra, and a faceface with one SDy5 square pyramid. The corner-sharing octahedra tilt angles range from 21–47°. In the fourth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with eight SDy6 octahedra, corners with two SDy5 square pyramids, corners with five SDy5 trigonal bipyramids, edges with three SDy6 octahedra, an edgeedge with one SDy5 square pyramid, edges with two equivalent SDy5 trigonal bipyramids, faces with two SDy6 octahedra, and faces with three SDy5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. In the fifth S site, S is bonded to five Dy atoms to form distorted SDy5 square pyramids that share corners with seven SDy6 octahedra, corners with six SDy5 square pyramids, corners with three SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two SDy5 trigonal bipyramids, and faces with three SDy6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. In the sixth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with eight SDy6 octahedra, corners with five SDy5 square pyramids, corners with two SDy5 trigonal bipyramids, edges with four SDy6 octahedra, an edgeedge with one SDy5 square pyramid, an edgeedge with one SDy5 trigonal bipyramid, faces with two equivalent SDy6 octahedra, a faceface with one SDy5 square pyramid, and faces with two SDy5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. In the seventh S site, S is bonded to five Dy atoms to form distorted SDy5 square pyramids that share corners with eight SDy6 octahedra, corners with four equivalent SDy5 square pyramids, corners with four SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two SDy5 trigonal bipyramids, faces with two SDy6 octahedra, and a faceface with one SDy5 square pyramid. The corner-sharing octahedra tilt angles range from 12–55°. In the eighth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with five SDy6 octahedra, corners with five SDy5 square pyramids, corners with five SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two equivalent SDy5 square pyramids, an edgeedge with one SDy5 trigonal bipyramid, faces with three SDy6 octahedra, and faces with two SDy5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3YIr2O9 by Materials Project

Ba3YIr2O9 crystallizes in the hexagonal P6_3mc 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 twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with five IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–O bond distances ranging from 2.85–3.37 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one YO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.17 Å) and three longer (2.30 Å) Y–O bond lengths. There are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent YO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (1.97 Å) and three longer (2.04 Å) Ir–O bond lengths. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.06 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+4.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Y3+, and one Ir+4.50+ atom.

36 MATERIALS SCIENCE↗