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DOE OSTI2020

Materials Data on Sr20P12Br(O16F)3 by Materials Project

Sr20P12Br(O16F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.96 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.99 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.09 Å. In the sixth Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.59 Å. In the seventh Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.99 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.43 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. The Sr–Br bond length is 2.97 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.43–2.85 Å. The Sr–Br bond length is 2.95 Å. In the twelfth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. The Sr–F bond length is 2.45 Å. In the thirteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.85 Å. The Sr–Br bond length is 2.96 Å. In the fourteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. The Sr–F bond length is 2.43 Å. In the fifteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.92 Å. The Sr–F bond length is 2.52 Å. In the sixteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. The Sr–F bond length is 2.43 Å. In the seventeenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. The Sr–F bond length is 2.44 Å. In the eighteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.52 Å. In the nineteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. The Sr–F bond length is 2.43 Å. In the twentieth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. The Sr–F bond length is 2.52 Å. There are twelve 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 1.55–1.57 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 1.55–1.57 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 1.55–1.57 Å. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. Br is bonded in a 3-coordinate geometry to three Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Sr atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Sr atoms. In the third F site, F is bonded in a trigonal planar geometry to three Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr51W12N56O3 by Materials Project

Sr51W12N56O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.64–3.18 Å. In the second Sr site, Sr is bonded to four N and one O atom to form distorted SrN4O square pyramids that share a cornercorner with one SrN5O octahedra, a cornercorner with one SrN4O square pyramid, corners with four WN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, and an edgeedge with one SrN5O octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sr–N bond distances ranging from 2.62–2.88 Å. The Sr–O bond length is 2.60 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Sr–N bond distances ranging from 2.67–3.07 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to four N and one O atom. There are a spread of Sr–N bond distances ranging from 2.45–3.28 Å. The Sr–O bond length is 2.46 Å. In the fifth Sr site, Sr is bonded to six N atoms to form SrN6 octahedra that share corners with two SrN6 octahedra, a cornercorner with one SrN4O square pyramid, a cornercorner with one WN4 tetrahedra, edges with five SrN6 octahedra, edges with two WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Sr–N bond distances ranging from 2.61–2.85 Å. In the sixth Sr site, Sr is bonded to six N atoms to form distorted SrN6 octahedra that share corners with three SrN6 octahedra, a cornercorner with one WN4 tetrahedra, edges with four SrN6 octahedra, and edges with two WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of Sr–N bond distances ranging from 2.55–2.98 Å. In the seventh Sr site, Sr is bonded to five N atoms to form distorted SrN5 trigonal bipyramids that share corners with three SrN4O square pyramids, corners with three WN4 tetrahedra, an edgeedge with one SrN5 square pyramid, an edgeedge with one WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.51–2.74 Å. In the eighth Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.54–3.07 Å. In the ninth Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.20 Å. In the tenth Sr site, Sr is bonded to five N atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 octahedra, corners with two SrN4O square pyramids, corners with three WN4 tetrahedra, edges with four SrN6 octahedra, and an edgeedge with one SrN5 square pyramid. The corner-sharing octahedral tilt angles are 16°. There are a spread of Sr–N bond distances ranging from 2.51–2.85 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to six N and one O atom. There are a spread of Sr–N bond distances ranging from 2.66–2.85 Å. The Sr–O bond length is 3.05 Å. In the twelfth Sr site, Sr is bonded to five N and one O atom to form SrN5O octahedra that share corners with two SrN4O square pyramids, corners with two WN4 tetrahedra, edges with three SrN6 octahedra, edges with three SrN4O square pyramids, an edgeedge with one WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.60–2.87 Å. The Sr–O bond length is 2.60 Å. In the thirteenth Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Sr–N bond distances ranging from 2.43–3.02 Å. In the fourteenth Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.87 Å. In the fifteenth Sr site, Sr is bonded to five N and one O atom to form distorted SrN5O octahedra that share corners with two SrN6 octahedra, a cornercorner with one SrN4O square pyramid, a cornercorner with one WN4 tetrahedra, edges with four SrN6 octahedra, an edgeedge with one SrN4O square pyramid, and edges with two WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Sr–N bond distances ranging from 2.57–2.85 Å. The Sr–O bond length is 2.66 Å. In the sixteenth Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Sr–N bond distances ranging from 2.57–3.00 Å. In the seventeenth Sr site, Sr is bonded to five N atoms to form distorted SrN5 square pyramids that share corners with two SrN6 octahedra, corners with four WN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, edges with two SrN6 octahedra, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Sr–N bond distances ranging from 2.44–3.13 Å. In the eighteenth Sr site, Sr is bonded to six N atoms to form distorted SrN6 octahedra that share a cornercorner with one SrN5O octahedra, corners with three WN4 tetrahedra, edges with five SrN6 octahedra, edges with two SrN5 square pyramids, an edgeedge with one WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sr–N bond distances ranging from 2.48–3.01 Å. In the nineteenth Sr site, Sr is bonded to six N atoms to form distorted SrN6 octahedra that share corners with three SrN6 octahedra, a cornercorner with one WN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, edges with four SrN6 octahedra, an edgeedge with one SrN5 square pyramid, edges with two equivalent WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–51°. There are a spread of Sr–N bond distances ranging from 2.53–2.99 Å. In the twentieth Sr site, Sr is bonded to five N atoms to form distorted SrN5 square pyramids that share a cornercorner with one SrN6 octahedra, corners with two WN4 tetrahedra, corners with two SrN5 trigonal bipyramids, edges with two SrN5O octahedra, an edgeedge with one SrN5 square pyramid, an edgeedge with one WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sr–N bond distances ranging from 2.50–2.92 Å. In the twenty-first Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.49–3.21 Å. In the twenty-second Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.50–3.27 Å. In the twenty-third Sr site, Sr is bonded in a 5-coordinate geometry to three N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.93 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Sr–O bond lengths. In the twenty-fourth Sr site, Sr is bonded to four N and one O atom to form SrN4O square pyramids that share corners with two SrN6 octahedra, a cornercorner with one SrN4O square pyramid, corners with three WN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, edges with two equivalent SrN5O octahedra, and an edgeedge with one SrN4O square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Sr–N bond distances ranging from 2.57–2.83 Å. The Sr–O bond length is 2.73 Å. In the twenty-fifth Sr site, Sr is bonded to six N atoms to form distorted SrN6 octahedra that share corners with three SrN6 octahedra, a cornercorner with one SrN5 square pyramid, a cornercorner with one WN4 tetrahedra, edges with two SrN6 octahedra, and edges with two WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Sr–N bond distances ranging from 2.60–2.95 Å. In the twenty-sixth Sr site, Sr is bonded to six N atoms to form SrN6 octahedra that share corners with four SrN6 octahedra, corners with two equivalent SrN5 square pyramids, corners with four WN4 tetrahedra, and edges with two equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Sr–N bond distances ranging from 2.62–2.76 Å. There are six inequivalent W sites. In the first W site, W is bonded to four N atoms to form distorted WN4 tetrahedra that share a cornercorner with one SrN5O octahedra, corners with three SrN4O square pyramids, and a cornercorner with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are a spread of W–N bond distances ranging from 1.88–1.98 Å. In the second W site, W is bonded to four N atoms to form WN4 tetrahedra that share corners with three SrN6 octahedra, a cornercorner with one SrN5 square pyramid, a cornercorner with one SrN5 trigonal bipyramid, and edges with four SrN6 octahedra. The corner-sharing octahedra tilt angles range from 11–67°. There are a spread of W–N bond distances ranging from 1.89–1.94 Å. In the third W site, W is bonded to four N atoms to form WN4 tetrahedra that share corners with five SrN6 octahedra and edges with four SrN5O octahedra. The corner-sharing octahedra tilt angles range from 8–84°. There are a spread of W–N bond distances ranging from 1.91–1.95 Å. In the fourth W site, W is bonded to four N atoms to form WN4 tetrahedra that share a cornercorner with one SrN6 octahedra, corners with four SrN4O square pyramids, corners with three SrN5 trigonal bipyramids, an edgeedge with one SrN5O octahedra, and an edgeedge with one SrN5 square pyramid. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–N bond distances ranging from 1.91–1.95 Å. In the fifth W site, W is bonded to four N atoms to form WN4 tetrahedra that share corners with two SrN6 octahedra, corners with three SrN4O square pyramids, an edgeedge with one SrN6 octahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of W–N bond distances ranging from 1.88–1.93 Å. In the sixth W site, W is bonded to four N atoms to form WN4 tetrahedra that share corners with two SrN4O square pyramids, a cornercorner with one SrN5 trigonal bipyramid, and edges with two SrN6 octahedra. There is two shorter (1.91 Å) and two longer (1.93 Å) W–N bond length. There are twenty-eight inequivalent N sites. In the first N site, N is bonded to five Sr and one W atom to form distorted NSr5W octahedra that share corners with two NSr6 octahedra, a cornercorner with one NSr4W trigonal bipyramid, edges with six NSr6 octahedra, and an edgeedge with one NSr4W trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–9°. In the second N site, N is bonded to four Sr and one W atom to form distorted NSr4W trigonal bipyramids that share corners with two NSr6 octahedra, edges with four NSr5W octahedra, and an edgeedge with one NSr4W trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–21°. In the third N site, N is bonded in a 5-coordinate geometry to four Sr and one W atom. In the fourth N site, N is bonded to five Sr and one W atom to form distorted NSr5W octahedra that share a cornercorner with one NSr5W octahedra, a cornercorner with one OSr6 octahedra, edges with nine NSr6 octahedra, and an edgeedge with one NSr4W trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the fifth N site, N is bonded in a 6-coordinate geometry to five Sr and one W atom. In the sixth N site, N is bonded to six Sr atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. In the seventh N site, N is bonded to five Sr and one W atom to form distorted NSr5W octahedra that share corners with five NSr5W octahedra,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10In17Au27 by Materials Project

Sr10Au27In17 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine Au and seven In atoms. There are a spread of Sr–Au bond distances ranging from 3.36–3.52 Å. There are a spread of Sr–In bond distances ranging from 3.64–3.84 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Au and eight In atoms. There are a spread of Sr–Au bond distances ranging from 3.36–3.52 Å. There are a spread of Sr–In bond distances ranging from 3.67–3.83 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to nine Au and six In atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.74 Å. There are a spread of Sr–In bond distances ranging from 3.63–3.83 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to nine Au and six In atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.75 Å. There are a spread of Sr–In bond distances ranging from 3.63–3.86 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to nine Au atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.72 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to eleven Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.71 Å. There are a spread of Sr–In bond distances ranging from 3.54–3.87 Å. In the seventh Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.48 Å. There are a spread of Sr–In bond distances ranging from 3.53–3.63 Å. In the eighth Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.54 Å. There are a spread of Sr–In bond distances ranging from 3.52–3.66 Å. In the ninth Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.53 Å. There are a spread of Sr–In bond distances ranging from 3.54–3.64 Å. In the tenth Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.50 Å. There are a spread of Sr–In bond distances ranging from 3.53–3.65 Å. There are twenty-seven inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to three Sr, three Au, and four In atoms. There are one shorter (2.84 Å) and two longer (2.88 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.87–2.92 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to three Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.92 Å. There are a spread of Au–In bond distances ranging from 2.84–2.95 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to three Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.89 Å. There are a spread of Au–In bond distances ranging from 2.84–2.92 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to three Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.90 Å. There are a spread of Au–In bond distances ranging from 2.84–2.93 Å. In the fifth Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.90 Å. There are one shorter (2.76 Å) and one longer (2.89 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.91 Å. There are one shorter (2.76 Å) and one longer (2.89 Å) Au–In bond lengths. In the seventh Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.90 Å. There are one shorter (2.77 Å) and one longer (2.90 Å) Au–In bond lengths. In the eighth Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.90 Å. There are one shorter (2.76 Å) and one longer (2.88 Å) Au–In bond lengths. In the ninth Au site, Au is bonded in a 7-coordinate geometry to three Sr and four In atoms. There are a spread of Au–In bond distances ranging from 2.80–2.95 Å. In the tenth Au site, Au is bonded in a 7-coordinate geometry to three Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.91 Å. There are one shorter (2.80 Å) and three longer (2.93 Å) Au–In bond lengths. In the eleventh Au site, Au is bonded in a 7-coordinate geometry to three Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.91 Å. There are a spread of Au–In bond distances ranging from 2.82–2.98 Å. In the twelfth Au site, Au is bonded in a 7-coordinate geometry to three Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.93 Å. There are a spread of Au–In bond distances ranging from 2.85–2.97 Å. In the thirteenth Au site, Au is bonded in a 3-coordinate geometry to three Sr, four Au, and three In atoms. There are one shorter (2.88 Å) and one longer (3.24 Å) Au–Au bond lengths. There are two shorter (2.91 Å) and one longer (2.92 Å) Au–In bond lengths. In the fourteenth Au site, Au is bonded in a 1-coordinate geometry to three Sr, three Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.76–2.96 Å. In the fifteenth Au site, Au is bonded in a 1-coordinate geometry to three Sr, three Au, and four In atoms. The Au–Au bond length is 3.28 Å. There are a spread of Au–In bond distances ranging from 2.78–2.94 Å. In the sixteenth Au site, Au is bonded in a 1-coordinate geometry to three Sr, one Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.77–2.94 Å. In the seventeenth Au site, Au is bonded in a 6-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.94 Å. In the eighteenth Au site, Au is bonded in a 6-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.94 Å. In the nineteenth Au site, Au is bonded in a 6-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.95 Å. In the twentieth Au site, Au is bonded in a 8-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.94 Å. In the twenty-first Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.93–2.98 Å. In the twenty-second Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.94 Å. There are a spread of Au–In bond distances ranging from 2.86–2.98 Å. In the twenty-third Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.16 Å. In the twenty-fourth Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.87–3.16 Å. In the twenty-fifth Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.18 Å. In the twenty-sixth Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.21 Å. In the twenty-seventh Au site, Au is bonded in a 10-coordinate geometry to three Sr, four Au, and three In atoms. There are one shorter (2.96 Å) and two longer (3.17 Å) Au–In bond lengths. There are seventeen inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the second In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the third In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the fourth In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the fifth In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the sixth In site, In is bonded in a 7-coordinate geometry to one Sr and seven Au atoms. In the seventh In site, In is bonded in a 12-coordinate geometry to five Sr and five Au atoms. In the eighth In site, In is bonded in a 12-coordinate geometry to three Sr and five Au atoms. In the ninth In site, In is bonded in a 5-coordinate geometry to five Sr and five Au atoms. In the tenth In site, In is bonded in a 5-coordinate geometry to five Sr and five Au atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to three Sr and five Au atoms. In the twelfth In site, In is bonded in a 4-coordinate geometry to three Sr and five Au atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and five Au atoms. In the fourteenth In site, In is bonded in a 4-coordinate geometry to three Sr and seven Au atoms. In the fifteenth In site, In is bonded in a 5-coordinate geometry to one Sr and five Au atoms. In the sixteenth In site, In is bonded to three Sr and four Au atoms to form a mixture of distorted edge, face, and corner-sharing InSr3Au4 tetrahedra. In the seventeenth In site, In is bonded to three Sr and four Au atoms to form a mixture of distorted edge, face, and corner-sharing InSr3Au4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br3ClO48 by Materials Project

Sr20P12O48Br3Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.90 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.90 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. The Sr–Br bond length is 3.19 Å. The Sr–Cl bond length is 3.18 Å. In the sixth Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.03 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the seventh Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.03 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the eighth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.45–3.03 Å. The Sr–Br bond length is 3.19 Å. The Sr–Cl bond length is 3.18 Å. In the ninth Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.03 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the tenth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. The Sr–Br bond length is 3.19 Å. The Sr–Cl bond length is 3.18 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.57 Å. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.57 Å. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. There are two inequivalent Br sites. In the first Br site, Br is bonded to six Sr atoms to form face-sharing BrSr6 octahedra. In the second Br site, Br is bonded to six Sr atoms to form BrSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one ClSr6 octahedra. Cl is bonded to six Sr atoms to form ClSr6 octahedra that share faces with two equivalent BrSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Ti4Si16O61 by Materials Project

Sr12Ti4Si16O61 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.90 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.90 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the fourth Sr site, Sr is bonded to eight O atoms to form distorted SrO8 hexagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.47–2.78 Å. In the fifth Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. In the sixth Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.42–2.82 Å. In the seventh Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.80 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.82 Å. In the ninth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.80 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SrO7 pentagonal bipyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SrO7 pentagonal bipyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent Ti atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent Ti atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Sr and two Ti atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Sr atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr atoms. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Sr and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Sr and one Si atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Sr and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Sr and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one Sr and two equivalent Si atoms. In the twenty-first O site, O is bonded in an L-shaped geometry to two Sr atoms. In the twenty-second O site, O is bonded in an L-shaped geometry to two Sr atoms. In the twenty-third O site, O is bonded in an L-shaped geometry to two Sr atoms. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to three Sr and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-sixth O site, O is bonded in a single-bond geometry to one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16La3Co11(Cu4O23)2 by Materials Project

Sr16La3Co11(Cu4O23)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are sixteen inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.63 Å) and four longer (2.65 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.75 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.69 Å) and four longer (2.70 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. All Sr–O bond lengths are 2.69 Å. In the seventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the eighth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the ninth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.62 Å) and four longer (2.76 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.64 Å) and four longer (2.68 Å) Sr–O bond lengths. In the eleventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.50 Å) and four longer (2.77 Å) Sr–O bond lengths. In the twelfth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.70–2.91 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fifteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.79 Å. In the sixteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.81 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.79 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded to five O atoms to form CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CoO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. In the second Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.77–1.98 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the seventh Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the eighth Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.76–1.97 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.97 Å) Co–O bond length. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.98 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr2La2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O site, O is bonded to four Sr and two equivalent Cu atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the third O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the sixth O site, O is bonded in a linear geometry to four equivalent Sr and two Co atoms. In the seventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eighth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the ninth O site, O is bonded in a linear geometry to four equivalent La and two Co atoms. In the tenth O site, O is bonded in a distorted linear geometry to four equivalent La and two Co atoms. In the eleventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the twelfth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventeenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighteenth O site, O is bonded in a 6-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21(Cd2Bi9)2 by Materials Project

Sr21(Cd2Bi9)2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 3.61 Å. There are a spread of Sr–Bi bond distances ranging from 3.34–3.68 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.46–3.86 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 3.98 Å. There are a spread of Sr–Bi bond distances ranging from 3.36–4.02 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.58 Å) and one longer (3.65 Å) Sr–Cd bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.31–4.00 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 4.01 Å. There are a spread of Sr–Bi bond distances ranging from 3.29–3.61 Å. In the sixth Sr site, Sr is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.33–3.66 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.29–4.03 Å. In the eighth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sr–Bi bond distances ranging from 3.35–3.63 Å. In the ninth Sr site, Sr is bonded in a 5-coordinate geometry to two Cd and six Bi atoms. There are one shorter (3.61 Å) and one longer (3.86 Å) Sr–Cd bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.37–3.73 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.35–4.10 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Sr–Cd bond lengths are 3.88 Å. There are a spread of Sr–Bi bond distances ranging from 3.54–3.89 Å. In the twelfth Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent Cd and seven Bi atoms. Both Sr–Cd bond lengths are 3.59 Å. There are a spread of Sr–Bi bond distances ranging from 3.61–3.89 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to six Sr and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.01–3.17 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Sr, one Cd, and four Bi atoms. The Cd–Cd bond length is 2.98 Å. There are a spread of Cd–Bi bond distances ranging from 3.00–3.05 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Sr, one Cd, and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.13 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Sr and two equivalent Cd atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Sr, one Cd, and one Bi atom. The Bi–Bi bond length is 3.10 Å. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. In the eighth Bi site, Bi is bonded in a 2-coordinate geometry to seven Sr and one Bi atom. The Bi–Bi bond length is 3.10 Å. In the ninth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr and two Cd atoms. In the tenth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Bi atom. The Bi–Bi bond length is 3.18 Å. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Sr and three Cd atoms. In the twelfth Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the thirteenth Bi site, Bi is bonded in a 8-coordinate geometry to seven Sr and one Cd atom. In the fourteenth Bi site, Bi is bonded in a 9-coordinate geometry to eight Sr and one Bi atom. The Bi–Bi bond length is 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20FeCo9(MoO6)10 by Materials Project

Sr20FeCo9(MoO6)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.06 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.06 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.06 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.05 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.03 Å. There are five inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.99 Å. In the second Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the third Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fourth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.03 Å. In the fifth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.05–2.10 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.07 Å) and four longer (2.09 Å) Co–O bond lengths. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.05–2.11 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the sixteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the nineteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twenty-first O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirtieth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20Fe3Co7(MoO6)10 by Materials Project

Sr20Fe3Co7(MoO6)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.07 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.10 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.07 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the eleventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.11 Å. In the twelfth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.05 Å. In the fifteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. In the sixteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.13 Å. In the seventeenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.09 Å. In the eighteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.09 Å. In the nineteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. In the twentieth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.07 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the second Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with three FeO6 octahedra, corners with three CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mo–O bond distances ranging from 1.92–2.07 Å. In the third Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.92–1.99 Å. In the fourth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the fifth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the sixth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.92–1.98 Å. In the seventh Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.95–2.06 Å. In the eighth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–1.98 Å. In the ninth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the tenth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 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 six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Co–O bond distances ranging from 2.02–2.11 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr19In8N7 by Materials Project

Sr19In8N7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sr sites. In the first Sr site, Sr is bonded in a linear geometry to four In and two N atoms. There are one shorter (3.97 Å) and three longer (3.98 Å) Sr–In bond lengths. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the third Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the fourth Sr site, Sr is bonded in a linear geometry to four In and two N atoms. There are one shorter (3.97 Å) and three longer (3.98 Å) Sr–In bond lengths. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the fifth Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the sixth Sr site, Sr is bonded in a linear geometry to four In and two N atoms. There are one shorter (3.97 Å) and three longer (3.98 Å) Sr–In bond lengths. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the seventh Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the eighth Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the ninth Sr site, Sr is bonded in an octahedral geometry to six N atoms. All Sr–N bond lengths are 2.74 Å. In the tenth Sr site, Sr is bonded in a linear geometry to four In and two N atoms. All Sr–In bond lengths are 3.98 Å. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the eleventh Sr site, Sr is bonded in an L-shaped geometry to four In and two equivalent N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the twelfth Sr site, Sr is bonded in an L-shaped geometry to four In and two equivalent N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. There are six inequivalent In sites. In the first In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. All In–In bond lengths are 3.20 Å. In the second In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (3.20 Å) and one longer (3.21 Å) In–In bond lengths. In the third In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both In–In bond lengths are 3.20 Å. In the fourth In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both In–In bond lengths are 3.20 Å. In the fifth In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. The In–In bond length is 3.20 Å. In the sixth In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. The In–In bond length is 3.20 Å. There are five inequivalent N sites. In the first N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with six NSr6 octahedra and faces with eight InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co5Cu3O20 by Materials Project

Ba2Sr6Co5Cu3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.71 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Co+3.60+ and six O2- atoms. There are one shorter (2.48 Å) and one longer (2.75 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.35–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Ba–Co bond length is 2.48 Å. The Ba–Cu bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.35–2.91 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.38 Å. The Ba–Cu bond length is 2.69 Å. There are a spread of Ba–O bond distances ranging from 2.31–3.18 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and eight O2- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.39–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and seven O2- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.40–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Ba–Co bond length is 2.41 Å. The Ba–Cu bond length is 2.36 Å. There are a spread of Ba–O bond distances ranging from 2.42–2.95 Å. There are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.19–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.17–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.63 Å. There are a spread of Sr–O bond distances ranging from 2.17–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.72 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.95 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.12–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.23–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.14–2.84 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.16–2.99 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.38 Å. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.13–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+ and five O2- atoms. The Sr–Co bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.21–2.88 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.69 Å. There are a spread of Sr–O bond distances ranging from 2.24–2.80 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and seven O2- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Sr–Co bond lengths. There are a spread of Sr–O bond distances ranging from 2.31–3.05 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.38 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.99 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.28–2.88 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.40 Å. There are a spread of Sr–O bond distances ranging from 2.25–2.86 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.51 Å. The Sr–Cu bond length is 2.47 Å. There are a spread of Sr–O bond distances ranging from 2.34–3.10 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.37 Å. The Sr–Cu bond length is 2.43 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.91 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Sr–Co bond length is 2.31 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.96 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.30 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.93 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.32 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.93 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.31 Å. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.27–2.89 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.86 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.29 Å. The Sr–Cu bond length is 2.42 Å. There are a spread of Sr–O bond distances ranging from 2.23–2.91 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two Co+3.60+ and five O2- atoms. There are one shorter (2.31 Å) and one longer (2.44 Å) Sr–Co bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–2.87 Å. There are twenty inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded in a 7-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.39 Å. In the second Co+3.60+ site, Co+3.60+ is bonded in a 8-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.52 Å. In the third Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.39 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.46 Å. In the fifth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.50 Å. In the sixth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.57 Å. In the seventh Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.33 Å. In the eighth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.42 Å. In the ninth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.14 Å. In the tenth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–2.09 Å. In the eleventh Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.10 Å. In the twelfth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.07 Å. In the thirteenth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.10 Å. In the fourteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.07 Å. In the fifteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–1.98 Å. In the sixteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.00 Å. In the seventeenth Co+3.60+ site, Co+3.60+ is bonded in a 5-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–2.46 Å. In the eighteenth Co+3.60+ site, Co+3.60+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.42 Å. In the nineteenth Co+3.60+ site, Co+3.60+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.42 Å. In the twentieth Co+3.60+ site, Co+3.60+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.48 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.52 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond dist

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAsO4 by Materials Project

SrAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.65 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.62 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.67 Å. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the sixth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.83 Å. In the seventh Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.80 Å. In the eighth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.80 Å. There are eight inequivalent As sites. In the first As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the third As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fourth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fifth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the sixth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the seventh As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the eighth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Sr and one As atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Sr and one As atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Sr and one As atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Sr and one As atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr and one As atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Sr and one As atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Sr and one As atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Sr and one As atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Sr and one As atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one As atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Sr and one As atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Sr and one As atom. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Sr and one As atom. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Sr and one As atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Sr and one As atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to one Sr and one As atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Sr and one As atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Sr and one As atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr and one As atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to two Sr and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Fe16O41 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr24Fe16O53 by Materials Project

Sr24Fe16O53 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the sixth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.80 Å. In the seventh Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the ninth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are eight shorter (2.69 Å) and two longer (2.79 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.82 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the third Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the fifth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the seventh O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the eighth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the ninth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. In the tenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the twelfth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the thirteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the fourteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. In the fifteenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Nb34O52 by Materials Project

Sr7Nb34O52 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with two SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.78–3.15 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with three SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.82–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.85–2.96 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with three SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.72–3.14 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.73–3.13 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.07 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.08 Å. There are twenty-one inequivalent Nb sites. In the first Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with two SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and a faceface with one SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.16 Å. In the second Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.17 Å. In the third Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. In the fourth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.15 Å. In the fifth Nb site, Nb is bonded in a square co-planar geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.16 Å. In the sixth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with three SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Nb–O bond distances ranging from 2.03–2.15 Å. In the seventh Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.19 Å. In the eighth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.18 Å. In the ninth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with three SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Nb–O bond distances ranging from 2.07–2.17 Å. In the tenth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with two SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. In the twelfth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with two SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.17 Å. In the thirteenth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–O bond distances ranging from 2.06–2.14 Å. In the fourteenth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.17 Å. In the fifteenth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.16 Å. In the sixteenth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 2.05–2.15 Å. In the seventeenth Nb site, Nb is bonded in a square co-planar geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.15 Å. In the eighteenth Nb site, Nb is bonded in a square co-planar geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.15 Å. In the nineteenth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.17 Å. In the twentieth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.06–2.17 Å. In the twenty-first Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.16 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fifth O site, O is bonded in a square co-planar geometry to four Nb atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the seventh O site, O is bonded in a T-shaped geometry to three Nb atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the eleventh O site, O is bonded in a square co-planar geometry to four Nb atoms. In the twelfth O site, O is bonded in a square co-planar geometry to four Nb atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fifteenth O site, O is bonded to two Sr and three Nb atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the sixteenth O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share a cornercorner with one OSr3Nb2 square pyramid, corners with five OSr2Nb3 trigonal bipyramids, and an edgeedge with one OSr2Nb3 trigonal bipyramid. In the seventeenth O site, O is bonded in a distorted see-saw-like geometry to one Sr and three Nb atoms. In the eighteenth O site, O is bonded to two Sr and three Nb atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the nineteenth O site, O is bonded in a distorted linear geometry to three Sr and two Nb atoms. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to three Sr and two Nb atoms. In the twenty-third O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share a cornercorner with one OSr3Nb2 square pyramid, corners with seven OSr2Nb3 trigonal bipyramids, an edgeedge with one OSr2Nb3 trigonal bipyramid, and a faceface with one OSr2Nb3 trigonal bipyramid. In the twenty-fourth O site, O is bonded to three Sr and two equivalent Nb atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the twenty-fifth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to two Sr and three Nb atoms. In the twenty-seventh O site, O is bonded in a distorted linear geometry to four Sr and two Nb atoms. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the twenty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to four Sr and two Nb atoms. In the thirty-first O site, O is bonded to two Sr and three Nb atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the thirty-second O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share corners with five OSr2Nb3 trigonal bipyramids, an edgeedge with one OSr3Nb2 square pyramid, and edges with two equivalent OSr2Nb3 trigonal bipyramids. In the thirty-third O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share a cornercorner with one OSr3Nb2 square pyramid, corners with five OSr2Nb3 trigonal bipyramids, edges with two OSr2Nb3 trigonal b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

Sr3NdTaAl3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.03 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.48–3.11 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Ta atoms. In the sixth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the seventh O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, one Ta, and one Al atom. In the tenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the twelfth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with eight OSr3NdAl2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr, one Nd, and two Ta atoms. In the fourteenth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the nineteenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra, edges with two equivalent OSr3NdAl2 octahedra, and faces with two OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the twentieth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two Al atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the twenty-second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twenty-third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(B5Rh7)2 by Materials Project

Sr5(Rh7B5)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and eight equivalent B atoms. The Sr–Sr bond length is 3.11 Å. There are a spread of Sr–Rh bond distances ranging from 3.07–3.35 Å. There are a spread of Sr–B bond distances ranging from 3.02–3.34 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.04 Å. There are a spread of Sr–Rh bond distances ranging from 3.16–3.26 Å. There are four shorter (3.27 Å) and two longer (3.34 Å) Sr–B bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.04 Å. There are four shorter (3.19 Å) and eight longer (3.22 Å) Sr–Rh bond lengths. There are four shorter (3.28 Å) and two longer (3.33 Å) Sr–B bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.11 Å. There are a spread of Sr–Rh bond distances ranging from 3.16–3.26 Å. There are four shorter (3.27 Å) and two longer (3.34 Å) Sr–B bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four Sr and four B atoms. There are two shorter (2.18 Å) and two longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.21 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.20 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.28 Å) and one longer (3.33 Å) B–Sr bond lengths. Both B–Rh bond lengths are 2.21 Å. In the second B site, B is bonded in a 5-coordinate geometry to four equivalent Sr and five Rh atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. All B–Rh bond lengths are 2.21 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.28 Å) and one longer (3.33 Å) B–Sr bond lengths. Both B–Rh bond lengths are 2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAu by Materials Project

SrAu crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.34 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.35 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.32 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.35 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.33 Å. In the sixth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.35 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.32 Å. In the eighth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.34 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.37 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.32 Å. There are ten inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.01 Å. In the fourth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the fifth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the sixth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the seventh Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the eighth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the ninth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the tenth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms.

36 MATERIALS SCIENCE↗