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Materials Data on CeCu6(PO7)3 by Materials Project

(CeCu6(PO6)3)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two trioxirane molecules and one CeCu6(PO6)3 framework. In the CeCu6(PO6)3 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.51 Å. There are three 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 1.82–2.59 Å. In the second 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 1.82–2.57 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 1.82–2.56 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ce, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the twelfth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Cu4As8Pb3S20 by Materials Project

Cu4Tl3Pb3As8S20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.36 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.94 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.34 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.69–3.60 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.19–2.41 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.31 Å) As–S bond lengths. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.33 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.35 Å. In the fifth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.32 Å. In the sixth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.30 Å. In the seventh As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.33 Å. In the eighth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+, one Tl1+, two Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu+1.75+, two Tl1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Tl1+, one Pb2+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one Pb2+, and one As3+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to two Pb2+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+, one Tl1+, and one As3+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Tl1+, one Pb2+, and one As3+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Tl1+, and one As3+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Pb2+, and one As3+ atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Tl1+, one Pb2+, and one As3+ atom. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+, one Tl1+, one Pb2+, and one As3+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two As3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two As3+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one Pb2+, and one As3+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Tl1+, one Pb2+, and one As3+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Pb2+, and one As3+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Cu+1.75+, two Tl1+, and one As3+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Pb2+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(Cu2Sn)4 by Materials Project

Eu3Cu8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Eu–Cu bond distances ranging from 3.22–3.59 Å. There are a spread of Eu–Sn bond distances ranging from 3.30–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Eu, seven Cu, and three equivalent Sn atoms to form distorted CuEu2Cu7Sn3 cuboctahedra that share corners with four equivalent CuEu2Cu7Sn3 cuboctahedra, corners with five equivalent SnEu4Cu8 cuboctahedra, faces with six equivalent SnEu4Cu8 cuboctahedra, and faces with eight CuEu2Cu7Sn3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.77 Å. There are one shorter (2.70 Å) and two longer (2.75 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnEu4Cu8 cuboctahedra, faces with six equivalent SnEu4Cu8 cuboctahedra, and faces with eight CuEu2Cu7Sn3 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Sn bond lengths are 2.74 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six equivalent Eu and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.78 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Eu, four Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.73–2.96 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Eu and eight Cu atoms to form distorted SnEu4Cu8 cuboctahedra that share corners with four equivalent SnEu4Cu8 cuboctahedra, corners with six CuEu2Cu7Sn3 cuboctahedra, faces with eight CuEu2Cu7Sn3 cuboctahedra, and faces with eight equivalent SnEu4Cu8 cuboctahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Eu and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPt7 by Materials Project

CuPt7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Pt+0.14- sites. In the first Pt+0.14- site, Pt+0.14- is bonded to twelve Pt+0.14- atoms to form PtPt12 cuboctahedra that share corners with twelve equivalent PtPt12 cuboctahedra, edges with twenty-four PtCu2Pt10 cuboctahedra, faces with six equivalent CuPt12 cuboctahedra, and faces with twelve PtCu2Pt10 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. In the second Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the third Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fourth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fifth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the sixth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the seventh Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the eighth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the ninth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the tenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the eleventh Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twelfth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the thirteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fourteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fifteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the sixteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the seventeenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the eighteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the nineteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twentieth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-first Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-second Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-third Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-fourth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-fifth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Cu bond lengths are 2.79 Å. Cu1+ is bonded to twelve Pt+0.14- atoms to form CuPt12 cuboctahedra that share corners with twelve equivalent CuPt12 cuboctahedra, edges with twenty-four PtCu2Pt10 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Cu2Sn)4 by Materials Project

Ca3(Cu2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.13–3.62 Å. There are a spread of Ca–Sn bond distances ranging from 3.25–3.39 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, seven Cu, and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.82 Å. There are one shorter (2.68 Å) and two longer (2.73 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with six equivalent SnCa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Sn bond lengths are 2.73 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Ca, four Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.70–2.89 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six equivalent Ca and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.77 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Ca and four Cu atoms. In the second Sn site, Sn is bonded to four equivalent Ca and eight Cu atoms to form SnCa4Cu8 cuboctahedra that share a cornercorner with one CuCu9Sn3 cuboctahedra, corners with four equivalent SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with eight equivalent SnCa4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuSn by Materials Project

CaCuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.12–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.19–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.14–3.29 Å. There are a spread of Ca–Sn bond distances ranging from 3.22–3.31 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are four shorter (3.24 Å) and two longer (3.27 Å) Ca–Cu bond lengths. There are four shorter (3.31 Å) and two longer (3.33 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are two shorter (3.37 Å) and four longer (3.39 Å) Ca–Cu bond lengths. There are four shorter (3.19 Å) and two longer (3.20 Å) Ca–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.96 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Sn atoms. The Cu–Cu bond length is 3.19 Å. There are one shorter (2.67 Å) and two longer (2.68 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.88 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ca6Tl5Cu9O29 by Materials Project

Ba6Ca6Cu9Tl5O29 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.76–3.02 Å. In the second 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 2.70–2.97 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 2.77–3.03 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.55 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.59 Å) Ca–O bond lengths. There are five inequivalent Cu+2.11+ sites. In the first Cu+2.11+ site, Cu+2.11+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.72 Å) Cu–O bond lengths. In the second Cu+2.11+ site, Cu+2.11+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu+2.11+ site, Cu+2.11+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.73 Å) Cu–O bond lengths. In the fourth Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.69 Å) Cu–O bond lengths. In the fifth Cu+2.11+ site, Cu+2.11+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.04–2.75 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.03–2.75 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.74 Å) Tl–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.11+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.11+ atoms to form distorted OCa4Cu2 octahedra that share corners with eight OBa2Ca2Cu2 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.11+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.11+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.11+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.11+, and one Tl3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.11+, and one Tl3+ atom. In the ninth O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. In the tenth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.11+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Cu6O25 by Materials Project

La12Cu6O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.77 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.80 Å. In the sixth La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cu–O bond distances ranging from 1.92–2.33 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Cu–O bond distances ranging from 1.91–2.44 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Cu–O bond distances ranging from 1.91–2.41 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa4 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with six OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to five La3+ and one Cu+2.33+ atom to form distorted OLa5Cu octahedra that share corners with seven OLa4Cu2 octahedra, corners with four OLa3Cu tetrahedra, an edgeedge with one OLa5Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with four OLa5Cu octahedra, a cornercorner with one OLa4 tetrahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa3Cu tetrahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. In the fifth O2- site, O2- is bonded to four La3+ and two equivalent Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with four equivalent OLa5Cu octahedra, corners with two equivalent OLa3Cu tetrahedra, edges with two equivalent OLa4Cu2 octahedra, an edgeedge with one OLa4 tetrahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OLa5Cu octahedra, corners with three OLa3Cu tetrahedra, edges with two OLa4Cu2 octahedra, an edgeedge with one OLa3Cu tetrahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. In the eighth O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, corners with four OLa3Cu tetrahedra, and faces with four OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 4–48°. In the ninth O2- site, O2- is bonded to three La3+ and one Cu+2.33+ atom to form distorted OLa3Cu tetrahedra that share corners with nine OLa5Cu octahedra, a cornercorner with one OLa4 tetrahedra, and edges with two OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 32–83°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.33+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+2.33+ atoms. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with fourteen OLa4Cu2 octahedra, corners with two equivalent OLa3Cu tetrahedra, and edges with two OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 8–69°. In the fifteenth O2- site, O2- is bonded to four La3+ and two equivalent Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa5Cu octahedra, corners with four equivalent OLa3Cu tetrahedra, edges with two equivalent OLa4Cu2 octahedra, an edgeedge with one OLa4 tetrahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li15Zr7(Cu3O14)2 by Materials Project

Li15Zr7(Cu3O14)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.10–2.64 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.07–2.70 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.05–2.50 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.09–2.58 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.09–2.49 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.09–2.41 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four ZrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.11–2.43 Å. There are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with two CuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Zr–O bond distances ranging from 2.09–2.17 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with three CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with three CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Zr–O bond distances ranging from 2.11–2.14 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.44 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two LiO6 octahedra, corners with four CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Cu–O bond distances ranging from 2.03–2.32 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Cu–O bond distances ranging from 1.99–2.33 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Cu–O bond distances ranging from 2.04–2.33 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two LiO6 octahedra, corners with four CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Cu–O bond distances ranging from 1.98–2.40 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.32 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Zr4+, and one Cu+2.17+ atom to form OLi4ZrCu octahedra that share corners with six OLi3ZrCu2 octahedra and edges with twelve OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O2- site, O2- is bonded to three Li1+, two Zr4+, and one Cu+2.17+ atom to form a mixture of edge and corner-sharing OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, one Zr4+, and two Cu+2.17+ atoms to form OLi3ZrCu2 octahedra that share corners with six OLi3ZrCu2 octahedra and edges with twelve OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fourth O2- site, O2- is bonded to three Li1+, one Zr4+, and two Cu+2.17+ atoms to form OLi3ZrCu2 octahedra that share corners with six OLi3ZrCu2 octahedra and edges with twelve OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to three Li1+, two Zr4+, and one Cu+2.17+ atom to form a mixture of edge and corner-sharing OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two Zr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Cu3(SnO8)2 by Materials Project

Li4Fe3Cu3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CuO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four FeO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.95–2.09 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 two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.93–2.08 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.11 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.89–2.11 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the second O site, O is bonded to one Li, two Cu, and one Sn atom to form distorted OLiCu2Sn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the third O site, O is bonded to one Li, one Fe, and two Cu atoms to form distorted OLiFeCu2 trigonal pyramids that share corners with four OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the fourth O site, O is bonded to one Li, one Fe, and two Cu atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O site, O is bonded to one Li, two Fe, and one Cu atom to form distorted OLiFe2Cu tetrahedra that share corners with two equivalent OLiFe2Sn tetrahedra and corners with two equivalent OLiFeCuSn trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the seventh O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiCu2Sn trigonal pyramid, and edges with two OLiCu2Sn trigonal pyramids. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Cu, and one Sn atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the twelfth O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with three OLiFe2Cu tetrahedra, a cornercorner with one OLiFeCu2 trigonal pyramid, and an edgeedge with one OLiFe2Sn tetrahedra. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the fifteenth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiFe2Cu tetrahedra, corners with two OLiFeCu2 trigonal pyramids, and an edgeedge with one OLiFeCuSn trigonal pyramid. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2Co(CuO4)3 by Materials Project

Ba2Sr2Co(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.89 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 two equivalent CoO6 octahedra, and faces with six 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.83 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.84 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.88 Å. 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 1.89–1.98 Å. There are three 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 2–7°. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the second 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 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.06 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 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the sixth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent 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 OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. 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 OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. 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 OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co2(CuO4)6 by Materials Project

Ba3Sr5Co2(CuO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm 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 two equivalent CoO6 octahedra, and faces with six 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 two equivalent CoO6 octahedra, and faces with six 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.87 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.80 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.82 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.79 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.82 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 two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.84 Å. 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 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.98 Å. There are three 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 is three shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the second 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 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.03 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 1–7°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to two Ba, two Sr, and two equivalent Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fifth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the sixth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the seventh O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two equivalent Co atoms. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. 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 OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. 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 eighteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. 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 OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the fourteenth 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 six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the fifteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Al7Cu2)4 by Materials Project

Pr3(Cu2Al7)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to five Cu and fifteen Al atoms. There are a spread of Pr–Cu bond distances ranging from 3.43–3.56 Å. There are a spread of Pr–Al bond distances ranging from 3.21–3.38 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Cu and fourteen Al atoms. There are two shorter (3.40 Å) and four longer (3.56 Å) Pr–Cu bond lengths. There are a spread of Pr–Al bond distances ranging from 3.22–3.37 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr and eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.57–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.59 Å. There are a spread of Cu–Al bond distances ranging from 2.61–2.71 Å. In the third Cu site, Cu is bonded to two Pr and ten Al atoms to form distorted CuPr2Al10 cuboctahedra that share corners with three equivalent CuPr2Al10 cuboctahedra, corners with three AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al8Cu2 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.58–2.88 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Pr and ten Al atoms to form AlPr2Al10 cuboctahedra that share corners with two equivalent CuPr2Al10 cuboctahedra, corners with four AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.59–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, two equivalent Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Pr, three Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Pr, three Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.88 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cu, and six Al atoms. The Al–Al bond length is 2.71 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, three Cu, and five Al atoms. The Al–Al bond length is 2.67 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, three Cu, and five Al atoms. The Al–Al bond length is 2.68 Å. In the eighth Al site, Al is bonded to two equivalent Pr and ten Al atoms to form AlPr2Al10 cuboctahedra that share corners with two equivalent CuPr2Al10 cuboctahedra, corners with four AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al10 cuboctahedra. In the ninth Al site, Al is bonded to two Pr, two equivalent Cu, and eight Al atoms to form distorted AlPr2Al8Cu2 cuboctahedra that share a cornercorner with one CuPr2Al10 cuboctahedra, corners with five AlPr2Al10 cuboctahedra, and faces with two equivalent CuPr2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(Cu2Sn)4 by Materials Project

Sr3Cu8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Sr–Cu bond distances ranging from 3.28–3.67 Å. There are a spread of Sr–Sn bond distances ranging from 3.37–3.46 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Sr, four Cu, and four Sn atoms. There are two shorter (2.65 Å) and two longer (2.75 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.80–3.02 Å. In the second Cu site, Cu is bonded to two equivalent Sr, seven Cu, and three equivalent Sn atoms to form distorted CuSr2Cu7Sn3 cuboctahedra that share corners with four equivalent CuSr2Cu7Sn3 cuboctahedra, corners with five equivalent SnSr4Cu8 cuboctahedra, faces with six equivalent SnSr4Cu8 cuboctahedra, and faces with eight CuSr2Cu7Sn3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.76 Å. There are one shorter (2.74 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a distorted q6 geometry to six equivalent Sr and four Sn atoms. There are three shorter (2.75 Å) and one longer (2.76 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnSr4Cu8 cuboctahedra, faces with six equivalent SnSr4Cu8 cuboctahedra, and faces with eight CuSr2Cu7Sn3 cuboctahedra. All Cu–Sn bond lengths are 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sr and eight Cu atoms to form distorted SnSr4Cu8 cuboctahedra that share corners with four equivalent SnSr4Cu8 cuboctahedra, corners with six CuSr2Cu7Sn3 cuboctahedra, faces with eight CuSr2Cu7Sn3 cuboctahedra, and faces with eight equivalent SnSr4Cu8 cuboctahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Sr and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCu5Sn by Materials Project

TbCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Tb–Cu bond distances ranging from 2.90–3.39 Å. There are a spread of Tb–Sn bond distances ranging from 3.28–3.41 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Tb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuTb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.59 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Tb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuTb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.56 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb, five Cu, and one Sn atom. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Tb, four Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.02 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Tb and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrInCu5 by Materials Project

PrCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of Pr–Cu bond distances ranging from 2.95–3.40 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. Both Cu–In bond lengths are 2.87 Å. In the second Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.56 Å. Both Cu–In bond lengths are 2.84 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Pr, four Cu, and three equivalent In atoms. There are one shorter (2.69 Å) and two longer (3.06 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr, five Cu, and one In atom. The Cu–In bond length is 2.86 Å. In is bonded in a 1-coordinate geometry to four equivalent Pr and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu5Au by Materials Project

CeCu5Au crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Au and fifteen Cu atoms. There are a spread of Ce–Au bond distances ranging from 3.22–3.38 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.33 Å. Au is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Au–Cu bond distances ranging from 2.63–3.00 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, two equivalent Au, and seven Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.53 Å. In the second Cu site, Cu is bonded in a 1-coordinate geometry to three equivalent Ce, three equivalent Au, and four Cu atoms. There are one shorter (2.50 Å) and one longer (2.59 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded to three equivalent Ce, two equivalent Au, and seven Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuCe3Cu7Au2 cuboctahedra. The Cu–Cu bond length is 2.52 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, one Au, and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuGe by Materials Project

CaCuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 2.98–3.19 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.21 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.17–3.24 Å. There are a spread of Ca–Ge bond distances ranging from 3.01–3.09 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.04–3.08 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.23 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Ge atoms. The Cu–Cu bond length is 2.94 Å. There are one shorter (2.51 Å) and two longer (2.53 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three equivalent Ge atoms. There are two shorter (2.53 Å) and one longer (2.59 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.54–2.83 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Cu, and one Ge atom.

36 MATERIALS SCIENCE↗