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DOE OSTI2020

Materials Data on BaCuO6 by Materials Project

(BaCuO4)4(Ba2Cu2O9)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of seven hydrogen peroxide molecules; one Ba2Cu2O9 sheet oriented in the (0, 0, 1) direction; and one BaCuO4 sheet oriented in the (0, 0, 1) direction. In the Ba2Cu2O9 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.82 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.49 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.22 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.81 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.03 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.97 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.90 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. The O–O bond length is 1.38 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Cu atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the BaCuO4 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.95 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.25 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.76–1.92 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.83 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the ninth O site, O is bonded in a single-bond geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Yb16Zn8Pt4O57 by Materials Project

Ba17Yb16Pt4Zn8O57 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. In the fifth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the tenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the twelfth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the thirteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the fifteenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. In the sixteenth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. In the seventeenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. There are sixteen inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the third Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the fifth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.44 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the seventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the eighth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the ninth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the tenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. In the eleventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.57 Å. In the thirteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.28–2.63 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. In the sixteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the second Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the third Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the fourth Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the fourth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.96–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the sixth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the seventh Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the eighth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Yb, and one Pt atom. In the third O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the fifth O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the sixth O site, O is bonded in a 6-coordinate ge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Nb19Se60 by Materials Project

Ba20Nb19Se60 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ba–Se bond distances ranging from 3.49–3.68 Å. In the second Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ba–Se bond distances ranging from 3.50–3.69 Å. In the third Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.71 Å. In the fourth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.58–3.62 Å. In the fifth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–Se bond distances ranging from 3.55–3.64 Å. In the sixth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.55–3.62 Å. In the seventh Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ba–Se bond distances ranging from 3.49–3.67 Å. In the eighth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.71 Å. In the ninth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.72 Å. In the tenth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Ba–Se bond distances ranging from 3.55–3.64 Å. There are eleven inequivalent Nb sites. In the first Nb site, Nb is bonded to six Se atoms to form distorted NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and a faceface with one NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.46–2.83 Å. In the second Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.68 Å. In the third Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the fourth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are five shorter (2.64 Å) and one longer (2.65 Å) Nb–Se bond lengths. In the fifth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.69 Å) Nb–Se bond lengths. In the sixth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are four shorter (2.64 Å) and two longer (2.65 Å) Nb–Se bond lengths. In the seventh Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.64 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the eighth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are five shorter (2.64 Å) and one longer (2.65 Å) Nb–Se bond lengths. In the ninth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the tenth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the eleventh Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. There are thirty inequivalent Se sites. In the first Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second Se site, Se is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the third Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the fifth Se site, Se is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the sixth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventh Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eighth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the ninth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the tenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the eleventh Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twelfth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the thirteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the fourteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the sixteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventeenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the eighteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the nineteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twentieth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-first Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the twenty-second Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twenty-third Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-fourth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-fifth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twenty-sixth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba21Al40 by Materials Project

Ba21Al40 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are nine inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to four Ba and twelve Al atoms. There are one shorter (3.72 Å) and three longer (3.75 Å) Ba–Ba bond lengths. There are a spread of Ba–Al bond distances ranging from 3.50–3.73 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Ba and twelve Al atoms. There are a spread of Ba–Al bond distances ranging from 3.56–3.63 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Ba and twelve Al atoms. There are two shorter (3.69 Å) and one longer (3.90 Å) Ba–Ba bond lengths. There are a spread of Ba–Al bond distances ranging from 3.50–3.63 Å. In the fourth Ba site, Ba is bonded in a 1-coordinate geometry to one Ba and ten Al atoms. The Ba–Ba bond length is 3.74 Å. There are a spread of Ba–Al bond distances ranging from 3.55–3.60 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to four Ba and thirteen Al atoms. There are a spread of Ba–Al bond distances ranging from 3.52–3.81 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to nine Al atoms. There are a spread of Ba–Al bond distances ranging from 3.86–3.99 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.51–3.58 Å. In the eighth Ba site, Ba is bonded in a 1-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.53–3.62 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to four Ba and thirteen Al atoms. There are a spread of Ba–Al bond distances ranging from 3.52–3.72 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.95 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.01 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a body-centered cubic geometry to four Ba and four Al atoms. There are three shorter (2.73 Å) and one longer (2.75 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the seventh Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. The Al–Al bond length is 2.75 Å. In the ninth Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. In the tenth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three Al atoms. In the eleventh Al site, Al is bonded to six Ba and six Al atoms to form edge-sharing AlBa6Al6 cuboctahedra. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the thirteenth Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba13B30(PbO30)2 by Materials Project

Ba13B30(PbO30)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.11 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.11 Å. In the sixth Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.68 Å) and three longer (2.69 Å) Ba–O bond lengths. In the seventh Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. All Ba–O bond lengths are 2.68 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. Pb is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are one shorter (2.62 Å) and five longer (2.63 Å) Pb–O bond lengths. There are thirty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the second O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Ba, one B, and one Pb atom. The O–B bond length is 1.34 Å. In the seventh O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. The O–B bond length is 1.41 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the twenty-fifth O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa7Al15Si17O64 by Materials Project

KBa7Al15Si17O64 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.44 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.37 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.41 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.16 Å. In the sixth Ba site, Ba is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.33 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.30 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the fifteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. There are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are sixty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ba, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ba, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ba, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3(CuO4)5 by Materials Project

Ba4Sr4Co3(CuO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.50 Å. The Ba–Cu bond length is 2.57 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.53 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.30–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.55 Å. There are a spread of Ba–O bond distances ranging from 2.40–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.53 Å. The Ba–Cu bond length is 2.49 Å. There are a spread of Ba–O bond distances ranging from 2.48–3.12 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.51 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.27–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.36 Å. The Ba–Cu bond length is 2.57 Å. There are a spread of Ba–O bond distances ranging from 2.33–3.10 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.56 Å. The Ba–Cu bond length is 2.54 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.22 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.59 Å. There are a spread of Ba–O bond distances ranging from 2.41–3.12 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.46 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.46–3.13 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.55 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.45–3.15 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.27–3.01 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.43 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.10 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.30–3.08 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.39 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.37–3.09 Å. There are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.48 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.17–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Cu+2.40+ and five O2- atoms. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.13–2.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.40+, and five O2- atoms. The Sr–Co bond length is 2.38 Å. The Sr–Cu bond length is 2.51 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.67 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.58 Å. There are a spread of Sr–O bond distances ranging from 2.23–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.40 Å) and one longer (2.54 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.20–3.15 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Cu+2.40+ and four O2- atoms. The Sr–Cu bond length is 2.51 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.60 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Sr–Co bond length is 2.34 Å. The Sr–Cu bond length is 2.56 Å. There are a spread of Sr–O bond distances ranging from 2.26–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.14–3.07 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.33 Å. The Sr–Cu bond length is 2.56 Å. There are a spread of Sr–O bond distances ranging from 2.21–3.03 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.49 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.15–3.13 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.12–3.00 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu+2.40+ and four O2- atoms. The Sr–Cu bond length is 2.58 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.58 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.40 Å. The Sr–Cu bond length is 2.62 Å. There are a spread of Sr–O bond distances ranging from 2.20–3.00 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two Cu+2.40+ and six O2- atoms. There are one shorter (2.37 Å) and one longer (2.53 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.14–2.99 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.40+ and five O2- atoms. There are one shorter (2.32 Å) and one longer (2.63 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.22–2.91 Å. There are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.59 Å. In the second Co4+ site, Co4+ is bonded in a 3-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.30 Å. In the third Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.54 Å. In the fourth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.20 Å. In the fifth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.54 Å. In the sixth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.19 Å. In the seventh Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.52 Å. In the eighth Co4+ site, Co4+ is bonded in a 3-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.46 Å. In the ninth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.15 Å. In the tenth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.22 Å. In the eleventh Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.14 Å. In the twelfth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.25 Å. There are twenty inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.13 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.11 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded in a distorted square co-planar geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.24 Å. In the seventh Cu+2.40+ site, Cu+2.40+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.27 Å. In the eighth Cu+2.40+ site, Cu+2.40+ is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.35 Å. In the ninth Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.25 Å. In the tenth Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. In the eleventh Cu+2.40+ site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8CuSi16 by Materials Project

Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and nine Si atoms. The Ba–Cu bond length is 3.40 Å. There are a spread of Ba–Si bond distances ranging from 3.19–3.78 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.76 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Cu and six Si atoms. The Ba–Cu bond length is 3.23 Å. There are a spread of Ba–Si bond distances ranging from 3.29–3.55 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 2.94–3.53 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Ba–Si bond distances ranging from 3.24–3.64 Å. In the sixth Ba site, Ba is bonded to one Cu and seven Si atoms to form distorted corner-sharing BaCuSi7 hexagonal bipyramids. The Ba–Cu bond length is 3.59 Å. There are a spread of Ba–Si bond distances ranging from 3.26–3.65 Å. In the seventh Ba site, Ba is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.04–3.83 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to one Cu and nine Si atoms. The Ba–Cu bond length is 3.14 Å. There are a spread of Ba–Si bond distances ranging from 3.22–3.84 Å. Cu is bonded in a 8-coordinate geometry to four Ba and four Si atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.75 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Ba and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.47 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Ba, one Cu, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.60 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.66 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to three Ba, one Cu, and two Si atoms. There are one shorter (2.38 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Ba, one Cu, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to five Ba and two Si atoms to form distorted corner-sharing SiBa5Si2 pentagonal bipyramids. The Si–Si bond length is 2.28 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.38 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to four Ba, one Cu, and three Si atoms. The Si–Si bond length is 2.40 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Ba and three Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Ba and two Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.28 Å. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to four Ba and two Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na17CaN6 by Materials Project

Na17Ba14CaN6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to six Na and six Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six NBa5Ca octahedra, edges with two equivalent NBa5Ca octahedra, and faces with two equivalent NaBa5Na7 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Na–Na bond distances ranging from 3.71–3.98 Å. There are a spread of Na–Ba bond distances ranging from 4.28–4.43 Å. In the second Na site, Na is bonded to seven Na and five Ba atoms to form distorted NaBa5Na7 cuboctahedra that share a cornercorner with one NaBa5Na7 cuboctahedra, corners with five NBa5Ca octahedra, an edgeedge with one NaBa5Na7 cuboctahedra, an edgeedge with one NBa5Ca octahedra, and a faceface with one NaBa6Na6 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Na–Na bond distances ranging from 3.66–3.98 Å. There are a spread of Na–Ba bond distances ranging from 4.28–4.46 Å. In the third Na site, Na is bonded in a 10-coordinate geometry to four Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.66–3.91 Å. There are a spread of Na–Ba bond distances ranging from 4.21–4.31 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to five Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.63–4.02 Å. There are a spread of Na–Ba bond distances ranging from 3.98–4.28 Å. In the fifth Na site, Na is bonded in a 10-coordinate geometry to seven Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.56–4.01 Å. There are a spread of Na–Ba bond distances ranging from 4.22–4.37 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to four Na and three Ba atoms. There are one shorter (3.63 Å) and one longer (3.83 Å) Na–Na bond lengths. There are a spread of Na–Ba bond distances ranging from 4.01–4.33 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to six Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.63–3.90 Å. There are a spread of Na–Ba bond distances ranging from 4.03–4.28 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to seven Na and one Ba atom. There are one shorter (3.61 Å) and one longer (3.84 Å) Na–Na bond lengths. The Na–Ba bond length is 4.19 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to six Na and two Ba atoms. There are one shorter (4.28 Å) and one longer (4.32 Å) Na–Ba bond lengths. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are two shorter (2.77 Å) and one longer (2.80 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are one shorter (2.77 Å) and two longer (2.79 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to one Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.79 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.79–2.81 Å. In the fifth Ba site, Ba is bonded in a single-bond geometry to five Na and one N atom. The Ba–N bond length is 2.50 Å. In the sixth Ba site, Ba is bonded in a single-bond geometry to five Na and one N atom. The Ba–N bond length is 2.52 Å. In the seventh Ba site, Ba is bonded in a single-bond geometry to six Na and one N atom. The Ba–N bond length is 2.51 Å. Ca is bonded in an octahedral geometry to six N atoms. All Ca–N bond lengths are 2.56 Å. There are three inequivalent N sites. In the first N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two NaBa6Na6 cuboctahedra, a cornercorner with one NBa5Ca octahedra, an edgeedge with one NaBa5Na7 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with four NaBa6Na6 cuboctahedra, a cornercorner with one NBa5Ca octahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa5Na7 cuboctahedra, a cornercorner with one NBa5Ca octahedra, an edgeedge with one NaBa6Na6 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe2CuF14 by Materials Project

Ba2Fe2CuF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.28 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.34 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.34 Å. In the fourth Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.32 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.18 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.18 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.82–2.16 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.16 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) Cu–F bond length. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) Cu–F bond length. There are twenty-eight inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the tenth F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Fe atom. In the thirteenth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the fourteenth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the fifteenth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the sixteenth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the seventeenth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the nineteenth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twentieth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twenty-first F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the twenty-second F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the twenty-third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the twenty-fourth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twenty-fifth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the twenty-sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the twenty-seventh F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the twenty-eighth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8CuSi16 by Materials Project

Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.43–3.64 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.64 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent Cu and nine Si atoms. Both Ba–Cu bond lengths are 3.49 Å. There are a spread of Ba–Si bond distances ranging from 3.41–3.68 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.64 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and ten Si atoms. The Ba–Cu bond length is 3.14 Å. There are a spread of Ba–Si bond distances ranging from 3.45–3.86 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.47–3.99 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.45–3.98 Å. In the eighth Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and ten Si atoms. The Ba–Cu bond length is 3.13 Å. There are a spread of Ba–Si bond distances ranging from 3.32–3.79 Å. Cu is bonded to four Ba and three Si atoms to form distorted corner-sharing CuBa4Si3 pentagonal bipyramids. There are one shorter (2.25 Å) and two longer (2.33 Å) Cu–Si bond lengths. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.41 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 2-coordinate geometry to three Ba, one Cu, and three Si atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.43 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to five Ba, one Cu, and three Si atoms. The Si–Si bond length is 2.66 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.41 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.41 Å. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na21CaN6 by Materials Project

Na21Ba14CaN6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to six Na and two equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.61–3.97 Å. Both Na–Ba bond lengths are 4.27 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to six Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.55–3.81 Å. There are a spread of Na–Ba bond distances ranging from 4.25–4.46 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to five Na and four Ba atoms. The Na–Na bond length is 3.92 Å. There are a spread of Na–Ba bond distances ranging from 4.04–4.17 Å. In the fourth Na site, Na is bonded to four Na and eight Ba atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent NBa5Ca octahedra, faces with four NaBa8Na4 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are two shorter (3.64 Å) and two longer (3.81 Å) Na–Na bond lengths. There are a spread of Na–Ba bond distances ranging from 4.03–4.44 Å. In the fifth Na site, Na is bonded to four Na and eight Ba atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent NBa5Ca octahedra, faces with four equivalent NaBa8Na4 cuboctahedra, and faces with four equivalent NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (3.55 Å) and two longer (3.81 Å) Na–Na bond lengths. There are four shorter (4.09 Å) and four longer (4.47 Å) Na–Ba bond lengths. In the sixth Na site, Na is bonded in a 12-coordinate geometry to eight Na and four Ba atoms. There are a spread of Na–Na bond distances ranging from 3.75–3.95 Å. There are a spread of Na–Ba bond distances ranging from 4.26–4.49 Å. In the seventh Na site, Na is bonded in a 11-coordinate geometry to five Na and six Ba atoms. There are a spread of Na–Ba bond distances ranging from 4.15–4.35 Å. In the eighth Na site, Na is bonded in a 10-coordinate geometry to six Na and four Ba atoms. There are two shorter (4.35 Å) and two longer (4.38 Å) Na–Ba bond lengths. In the ninth Na site, Na is bonded in a 8-coordinate geometry to seven Na and one Ba atom. The Na–Na bond length is 3.57 Å. The Na–Ba bond length is 4.17 Å. There are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to seven Na and one N atom. The Ba–N bond length is 2.52 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to six Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.83 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to four Na and three N atoms. There are one shorter (2.79 Å) and two longer (2.81 Å) Ba–N bond lengths. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to five Na and three N atoms. There are two shorter (2.75 Å) and one longer (2.83 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.53 Å. Ca is bonded in an octahedral geometry to six N atoms. There are four shorter (2.57 Å) and two longer (2.58 Å) Ca–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa8Na4 cuboctahedra, a cornercorner with one NBa5Ca octahedra, faces with two equivalent NaBa8Na4 cuboctahedra, and faces with four equivalent NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa8Na4 cuboctahedra, a cornercorner with one NBa5Ca octahedra, faces with two NaBa8Na4 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3Cu5O24 by Materials Project

Ba4Sr4Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–2.09 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the sixth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the nineteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the twenty-first O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Ge39 by Materials Project

Ba7Ge39 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to fifteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.80 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.46–3.67 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to fifteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.46–3.78 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.71 Å. There are twenty-two inequivalent Ge sites. In the first Ge site, Ge is bonded to three Ba and four Ge atoms to form distorted corner-sharing GeBa3Ge4 hexagonal pyramids. There are a spread of Ge–Ge bond distances ranging from 2.55–2.64 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.60 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to three Ba and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. Both Ge–Ge bond lengths are 2.66 Å. In the fifth Ge site, Ge is bonded in a distorted pentagonal planar geometry to two equivalent Ba and three Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the sixth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are a spread of Ge–Ge bond distances ranging from 2.61–2.65 Å. In the seventh Ge site, Ge is bonded in a 6-coordinate geometry to three Ba and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.64 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.59–2.61 Å. In the ninth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.51 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the tenth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are a spread of Ge–Ge bond distances ranging from 2.56–2.62 Å. In the eleventh Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are one shorter (2.55 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the twelfth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.54 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the thirteenth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.55 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourteenth Ge site, Ge is bonded in a 5-coordinate geometry to two Ba and four Ge atoms. The Ge–Ge bond length is 3.08 Å. In the fifteenth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixteenth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge and corner-sharing GeBa3Ge4 hexagonal pyramids. The Ge–Ge bond length is 2.55 Å. In the seventeenth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are one shorter (2.62 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the eighteenth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. The Ge–Ge bond length is 2.70 Å. In the nineteenth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.65 Å. In the twentieth Ge site, Ge is bonded in a 5-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 3.12 Å. In the twenty-first Ge site, Ge is bonded in a 7-coordinate geometry to two Ba and five Ge atoms. In the twenty-second Ge site, Ge is bonded in a 6-coordinate geometry to three Ba and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ge9O22 by Materials Project

Ba3Ge9O22 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.19 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.93 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.18 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the seventh Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.94 Å. In the eighth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.96 Å. In the ninth Ge site, Ge is bonded to five O atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.84–1.88 Å. In the tenth Ge site, Ge is bonded to five O atoms to form distorted corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.83–1.87 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ba and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Ge atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5La3(GaO4)4 by Materials Project

Ba5La3(GaO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.27 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.33 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.31 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.18 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.89 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–2.89 Å. In the third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the second Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the third Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 7–36°. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the third O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the fourth O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 4–36°. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the ninth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four Ba, one La, and one Ga atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two La, and one Ga atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba, one La, and one Ga atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, two La, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TiFeO6 by Materials Project

Ba2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ba–O bond distances ranging from 2.86–2.96 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.88–2.97 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.88–2.95 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.89–3.01 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.92 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the third O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fifth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the sixth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the eighth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the ninth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the tenth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the eleventh O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the twelfth O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5BiPb4O15 by Materials Project

Ba5Pb4BiO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.43 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Pb–O bond distances ranging from 2.20–2.22 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are three shorter (2.19 Å) and three longer (2.25 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Pb–O bond lengths are 2.22 Å. In the fourth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are three shorter (2.20 Å) and three longer (2.22 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Pb–O bond lengths are 2.21 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Bi–O bond distances ranging from 2.17–2.20 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the second O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗