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DOE OSTI2020

Materials Data on Cu11Sb3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu10Sn3 by Materials Project

Cu10Sn3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.74 Å. All Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with ten CuCu6Sn6 cuboctahedra, edges with nine CuCu8Sn4 cuboctahedra, and faces with twelve CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.92 Å. In the third Cu site, Cu is bonded to six Cu and six Sn atoms to form a mixture of edge, face, and corner-sharing CuCu6Sn6 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. There are three shorter (2.95 Å) and three longer (3.04 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are one shorter (2.59 Å) and three longer (2.62 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.69 Å. In the fifth Cu site, Cu is bonded to eight Cu and four Sn atoms to form a mixture of distorted edge, face, and corner-sharing CuCu8Sn4 cuboctahedra. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.93 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three Sn atoms. All Cu–Sn bond lengths are 2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Cu9 by Materials Project

Al4Cu9 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six Al atoms. There are three shorter (2.51 Å) and three longer (2.64 Å) Cu–Cu bond lengths. There are three shorter (2.59 Å) and three longer (2.60 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.61 Å. All Cu–Al bond lengths are 2.58 Å. In the third Cu site, Cu is bonded in a distorted trigonal planar geometry to nine Cu and three equivalent Al atoms. There are three shorter (2.57 Å) and three longer (2.66 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.46 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Al atoms. There are one shorter (2.51 Å) and four longer (2.79 Å) Cu–Cu bond lengths. There are four shorter (2.53 Å) and two longer (2.81 Å) Cu–Al bond lengths. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.73 Å. All Cu–Al bond lengths are 2.74 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to six Cu and five Al atoms. There are a spread of Cu–Al bond distances ranging from 2.53–2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Al site, Al is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Cu11Sn8 by Materials Project

Yb5Cu11Sn8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to ten Cu and six Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.00–3.50 Å. There are a spread of Yb–Sn bond distances ranging from 3.10–3.31 Å. In the second Yb site, Yb is bonded in a 3-coordinate geometry to eight Cu and eight Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.07–3.50 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.73 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to seven Cu and seven Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.03–3.34 Å. There are a spread of Yb–Sn bond distances ranging from 3.27–3.58 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four Yb and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.65–2.70 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to four Yb and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.62–2.75 Å. In the third Cu site, Cu is bonded in a distorted body-centered cubic geometry to four Yb and four Sn atoms. There are two shorter (2.56 Å) and two longer (2.73 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Yb, three Cu, and four Sn atoms. There are one shorter (2.47 Å) and two longer (2.60 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.64–2.79 Å. In the fifth Cu site, Cu is bonded in a 8-coordinate geometry to three equivalent Yb, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.65 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to four Yb, three Cu, and three Sn atoms. There are one shorter (2.60 Å) and two longer (2.63 Å) Cu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to five Yb and five Cu atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Yb, five Cu, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four Yb, six Cu, and one Sn atom. In the fourth Sn site, Sn is bonded to five Yb, six Cu, and one Sn atom to form distorted face-sharing SnYb5Cu6Sn cuboctahedra. The Sn–Sn bond length is 2.88 Å. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, four Cu, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Cu9 by Materials Project

Cu9In4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.98 Å. There are a spread of Cu–In bond distances ranging from 2.67–2.73 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six In atoms. There are one shorter (2.60 Å) and two longer (2.80 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.98 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to nine Cu and four equivalent In atoms. There are a spread of Cu–Cu bond distances ranging from 2.63–2.80 Å. All Cu–In bond lengths are 2.89 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and four In atoms. All Cu–Cu bond lengths are 2.63 Å. There are three shorter (2.61 Å) and one longer (3.24 Å) Cu–In bond lengths. In the fifth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent In atoms. All Cu–Cu bond lengths are 2.55 Å. All Cu–In bond lengths are 2.79 Å. In the sixth Cu site, Cu is bonded to six Cu and six In atoms to form distorted face-sharing CuIn6Cu6 cuboctahedra. There are three shorter (2.73 Å) and three longer (2.77 Å) Cu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eleven Cu atoms. In the second In site, In is bonded in a 9-coordinate geometry to ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6CaY2Ga3(Cu2O7)3 by Materials Project

Sr6CaY2Ga3(Cu2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.14 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.15 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.52 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.44 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.41 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the fifteenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixteenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the seventeenth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with three OSr2CaYCu2 octahedra, corners with two OSr2Ga2 tetrahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the nineteenth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with three OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. In the twentieth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with two OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. In the twenty-first O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with three OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga4Cu9 by Materials Project

Cu9Ga4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.76 Å. All Cu–Ga bond lengths are 2.75 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.79 Å. There are a spread of Cu–Ga bond distances ranging from 2.53–2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. All Cu–Cu bond lengths are 2.67 Å. There are three shorter (2.57 Å) and three longer (2.62 Å) Cu–Ga bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are three shorter (2.58 Å) and three longer (2.60 Å) Cu–Cu bond lengths. All Cu–Ga bond lengths are 2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.48 Å. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Ga atoms. The Cu–Cu bond length is 2.51 Å. There are four shorter (2.54 Å) and two longer (2.83 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Ga2Cu)2 by Materials Project

Dy3(CuGa2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to five Cu and seven Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.99–3.21 Å. There are a spread of Dy–Ga bond distances ranging from 3.00–3.24 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Cu and eight Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.98–3.24 Å. There are a spread of Dy–Ga bond distances ranging from 3.02–3.20 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are one shorter (3.12 Å) and two longer (3.22 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.00–3.21 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are a spread of Dy–Cu bond distances ranging from 3.00–3.20 Å. There are a spread of Dy–Ga bond distances ranging from 3.04–3.23 Å. In the fifth Dy site, Dy is bonded in a 12-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.04–3.22 Å. In the sixth Dy site, Dy is bonded in a 12-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.04–3.23 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. The Cu–Cu bond length is 2.60 Å. There are two shorter (2.52 Å) and one longer (2.79 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.51–2.79 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.52–2.80 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.53 Å) and one longer (2.82 Å) Cu–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. The Ga–Ga bond length is 2.55 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu10Sn3 by Materials Project

Cu10Sn3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded to six Cu and six equivalent Sn atoms to form CuCu6Sn6 cuboctahedra that share corners with twelve CuCu8Sn4 cuboctahedra, edges with six CuCu8Sn4 cuboctahedra, and faces with fourteen CuCu6Sn6 cuboctahedra. There are three shorter (2.61 Å) and three longer (2.62 Å) Cu–Cu bond lengths. There are three shorter (2.96 Å) and three longer (2.99 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.72 Å. All Cu–Sn bond lengths are 2.79 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three equivalent Sn atoms. There are three shorter (2.57 Å) and four longer (2.58 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.80 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.60 Å. All Cu–Sn bond lengths are 2.69 Å. In the fifth Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.62–2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.64–2.92 Å. In the sixth Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing CuCu8Sn4 cuboctahedra. There are a spread of Cu–Sn bond distances ranging from 2.64–2.92 Å. Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7Hg6 by Materials Project

Cu7Hg6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to six Cu and three Hg atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.58 Å. There are one shorter (2.51 Å) and two longer (2.89 Å) Cu–Hg bond lengths. In the second Cu site, Cu is bonded in a cuboctahedral geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.54 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to six Cu and three Hg atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) Cu–Cu bond lengths. There are two shorter (2.77 Å) and one longer (2.79 Å) Cu–Hg bond lengths. In the fourth Cu site, Cu is bonded in a 6-coordinate geometry to six Cu atoms. Both Cu–Cu bond lengths are 2.61 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to seven Cu and five Hg atoms. There are one shorter (2.50 Å) and two longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Hg bond distances ranging from 2.79–2.92 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Cu and six Hg atoms. There are three shorter (2.76 Å) and three longer (2.96 Å) Cu–Hg bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to three Cu and two Hg atoms. There are one shorter (2.90 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two Cu and four Hg atoms. Both Hg–Hg bond lengths are 3.14 Å. In the third Hg site, Hg is bonded in a 1-coordinate geometry to five Cu and four Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3OF5 by Materials Project

Cu3OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–F bond distances ranging from 1.91–2.30 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form distorted CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. The Cu–O bond length is 1.96 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.35 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. The Cu–O bond length is 1.81 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.34 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to two O2- and four F1- atoms to form CuO2F4 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is one shorter (1.89 Å) and one longer (1.94 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.18 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.23 Å. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Cu–O bond length is 1.85 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3OF5 by Materials Project

Cu3OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuO2F4 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. The Cu–O bond length is 1.82 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.33 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.86 Å) and one longer (1.96 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.33 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuO2F4 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Cu–F bond distances ranging from 1.88–2.34 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form distorted CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Cu–O bond length is 1.96 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.37 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Cu–O bond length is 1.86 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.21 Å. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuO2F4 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 1.83 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Cu9(P2O7)8 by Materials Project

Li14Cu9(P2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. In the third Li site, Li is bonded in a see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the fourth Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. In the fifth Li site, Li is bonded in a see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.35 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.31 Å. In the seventh Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.21 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. In the third Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.23 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.95 Å) and two longer (2.01 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.39 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Cu, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two P atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Cu, and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one P atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Li, one Cu, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Cu and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the nineteenth O site, O is bonded to three Li and one P atom to form distorted edge-sharing OLi3P trigonal pyramids. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Cu and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Li, one Cu, and one P atom. In the twenty-fourth O site, O is bonded to three Li and one P atom to form distorted edge-sharing OLi3P trigonal pyramids. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to one Li, one Cu, and one P atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Li and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2CoCu3O10 by Materials Project

Ba2Sr2CoCu3O10 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 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.92 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.01 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.98 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.21 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.03 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.32 Å. There are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.99 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.14 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.99 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.15 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.99 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Co–O bond distances ranging from 1.85–2.48 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 1.84–2.56 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 1.83–2.55 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 1.88–2.24 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 1.86–2.43 Å. In the sixth Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with four CoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.83–2.08 Å. In the seventh Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with four CoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.83–2.04 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Co–O bond distances ranging from 2.07–2.31 Å. There are twenty-four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.33 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.21 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.29 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 2.10–2.35 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.27 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.29 Å. In the seventh Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.23 Å. In the eighth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. In the ninth Cu+2.67+ site, Cu+2.67+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Cu–O bond distances ranging from 1.84–1.90 Å. In the tenth Cu+2.67+ site, Cu+2.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Cu–O bond distances ranging from 1.85–1.93 Å. In the eleventh Cu+2.67+ site, Cu+2.67+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra and a cornercorner with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Cu–O bond distances ranging from 1.83–1.92 Å. In the twelfth Cu+2.67+ site, Cu+2.67+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co3Cu5O24 by Materials Project

Ba3Sr5Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 BaO12 cuboctahedra, corners with eight SrO12 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 2.77–2.86 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 BaO12 cuboctahedra, corners with eight SrO12 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 2.77–2.86 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 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 2.68–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight 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 2.69–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 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 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 2.69–2.81 Å. In the fifth 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 2.69–2.82 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 1.90–1.99 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 1.89–1.96 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.85–2.04 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–1.99 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.00 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.07 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 fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. 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 four OBa2Sr2Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. 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 sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to two Ba, two Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth 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 four OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the sixth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the seventh O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the ninth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with twelve OBa2Sr2CoCu octahedra and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the tenth O site, O is bonded in a distorted linear geometry to four 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 sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. 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 six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the thirteenth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to four 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 OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. 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 OBaSr3Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the seventeenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form a mixture of distorted face and corner-sharing OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. 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 sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Ba, three 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 sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. 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 four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twenty-fourth 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 OBa2Sr2Cu2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3(AlCu2)2 by Materials Project

Mg3(Cu2Al)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, eight Cu, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.13 Å. There are a spread of Mg–Cu bond distances ranging from 2.92–2.99 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.02 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Cu, and five Al atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Cu bond distances ranging from 2.94–2.99 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.01 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. There are one shorter (3.05 Å) and two longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.93–2.99 Å. There are one shorter (2.98 Å) and two longer (3.00 Å) Mg–Al bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, four Cu, and two equivalent Al atoms to form CuMg6Al2Cu4 cuboctahedra that share corners with five AlMg6Al2Cu4 cuboctahedra, corners with thirteen CuMg6Al2Cu4 cuboctahedra, edges with two equivalent AlMg6Al2Cu4 cuboctahedra, edges with four equivalent CuMg6Al2Cu4 cuboctahedra, faces with six AlMg6Al2Cu4 cuboctahedra, and faces with twelve CuMg6Al3Cu3 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å. Both Cu–Al bond lengths are 2.53 Å. In the second Cu site, Cu is bonded to six Mg, three Cu, and three Al atoms to form distorted CuMg6Al3Cu3 cuboctahedra that share corners with six AlMg6Al2Cu4 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six equivalent CuMg6Al3Cu3 cuboctahedra, faces with nine CuMg6Al2Cu4 cuboctahedra, and faces with nine AlMg6Al2Cu4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.51–2.55 Å. In the third Cu site, Cu is bonded to six equivalent Mg, four Cu, and two equivalent Al atoms to form distorted CuMg6Al2Cu4 cuboctahedra that share corners with four equivalent AlMg6Cu6 cuboctahedra, corners with fourteen CuMg6Al2Cu4 cuboctahedra, edges with six equivalent CuMg6Al2Cu4 cuboctahedra, faces with six equivalent AlMg6Cu6 cuboctahedra, and faces with twelve CuMg6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. Both Cu–Al bond lengths are 2.51 Å. In the fourth Cu site, Cu is bonded to six Mg, two equivalent Cu, and four Al atoms to form distorted CuMg6Al4Cu2 cuboctahedra that share corners with four equivalent AlMg6Cu6 cuboctahedra, corners with fourteen CuMg6Al2Cu4 cuboctahedra, edges with six CuMg6Al2Cu4 cuboctahedra, faces with eight CuMg6Al2Cu4 cuboctahedra, and faces with ten AlMg6Al2Cu4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.55 Å) Cu–Al bond lengths. In the fifth Cu site, Cu is bonded to six Mg, four Cu, and two equivalent Al atoms to form distorted CuMg6Al2Cu4 cuboctahedra that share corners with six AlMg6Al2Cu4 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six CuMg6Al2Cu4 cuboctahedra, faces with seven AlMg6Al2Cu4 cuboctahedra, and faces with eleven CuMg6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.51 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Mg, four Cu, and two equivalent Al atoms to form distorted AlMg6Al2Cu4 cuboctahedra that share corners with six AlMg6Al2Cu4 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six AlMg6Al2Cu4 cuboctahedra, faces with four equivalent AlMg6Al2Cu4 cuboctahedra, and faces with fourteen CuMg6Al2Cu4 cuboctahedra. Both Al–Al bond lengths are 2.53 Å. In the second Al site, Al is bonded to six Mg and six Cu atoms to form distorted AlMg6Cu6 cuboctahedra that share corners with eight AlMg6Al2Cu4 cuboctahedra, corners with ten CuMg6Al2Cu4 cuboctahedra, edges with six AlMg6Al2Cu4 cuboctahedra, a faceface with one AlMg6Al2Cu4 cuboctahedra, and faces with seventeen CuMg6Al2Cu4 cuboctahedra. In the third Al site, Al is bonded to six Mg, four Cu, and two equivalent Al atoms to form AlMg6Al2Cu4 cuboctahedra that share corners with eight AlMg6Cu6 cuboctahedra, corners with ten CuMg6Al2Cu4 cuboctahedra, edges with two equivalent AlMg6Al2Cu4 cuboctahedra, edges with four equivalent CuMg6Al2Cu4 cuboctahedra, faces with six AlMg6Al2Cu4 cuboctahedra, and faces with twelve CuMg6Al3Cu3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(MnCu3)3 by Materials Project

Ce2(MnCu3)3 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to five Mn and seven Cu atoms to form a mixture of distorted face and edge-sharing CeMn5Cu7 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.65–3.01 Å. There are a spread of Ce–Cu bond distances ranging from 2.77–3.07 Å. In the second Ce site, Ce is bonded to four Mn and eight Cu atoms to form distorted CeMn4Cu8 cuboctahedra that share edges with eight CeMn5Cu7 cuboctahedra and faces with two equivalent CeMn4Cu8 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.72–3.02 Å. There are a spread of Ce–Cu bond distances ranging from 2.87–3.05 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. Both Mn–Mn bond lengths are 2.65 Å. There are two shorter (2.53 Å) and four longer (2.68 Å) Mn–Cu bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to three Ce and eight Cu atoms. There are a spread of Mn–Cu bond distances ranging from 2.50–2.69 Å. In the third Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.50 Å) and four longer (2.69 Å) Mn–Cu bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.48 Å) and four longer (2.69 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, one Mn, and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.68 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, two Mn, and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.59–2.66 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to four Mn and six Cu atoms. Both Cu–Cu bond lengths are 2.46 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Mn and eight Cu atoms. Both Cu–Cu bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Y4Cu11CO28 by Materials Project

Sr8Y4Cu11CO28 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.04 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.49 Å. There are seven inequivalent Cu+2.18+ sites. In the first Cu+2.18+ site, Cu+2.18+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the second Cu+2.18+ site, Cu+2.18+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the third Cu+2.18+ site, Cu+2.18+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu+2.18+ site, Cu+2.18+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.15 Å. In the fifth Cu+2.18+ site, Cu+2.18+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.17 Å. In the sixth Cu+2.18+ site, Cu+2.18+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.94 Å) Cu–O bond length. In the seventh Cu+2.18+ site, Cu+2.18+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with four OSr4Cu2 octahedra, edges with two equivalent OSr2Y2Cu2 octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 7–66°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu+2.18+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Cu+2.18+ atoms to form a mixture of distorted edge and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one C4+ atom.

36 MATERIALS SCIENCE↗