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DOE OSTI2020

Materials Data on Pb13(Br3O5)2 by Materials Project

Pb13(O5Br3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.59 Å. There are a spread of Pb–Br bond distances ranging from 3.51–3.73 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.41 Å) and one longer (3.54 Å) Pb–Br bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.12–3.51 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. Both Pb–O bond lengths are 2.29 Å. There are two shorter (3.12 Å) and two longer (3.61 Å) Pb–Br bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.39 Å) and one longer (3.54 Å) Pb–Br bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–Br bond length is 3.05 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.48 Å. There are one shorter (3.64 Å) and one longer (3.67 Å) Pb–Br bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.41 Å) and one longer (3.54 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.91 Å. There are one shorter (3.49 Å) and one longer (3.55 Å) Pb–Br bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–Br bond length is 3.02 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.13–3.51 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.12–3.52 Å. In the thirteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.58 Å. There are a spread of Pb–Br bond distances ranging from 3.56–3.70 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.25 Å) Pb–O bond lengths. The Pb–Br bond length is 3.03 Å. In the fifteenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–Br bond length is 3.05 Å. In the sixteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.48 Å. There are one shorter (3.63 Å) and one longer (3.65 Å) Pb–Br bond lengths. In the seventeenth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.95 Å. There are one shorter (3.47 Å) and one longer (3.52 Å) Pb–Br bond lengths. In the eighteenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. Both Pb–O bond lengths are 2.29 Å. There are a spread of Pb–Br bond distances ranging from 3.11–3.60 Å. In the nineteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.58 Å. There are a spread of Pb–Br bond distances ranging from 3.53–3.72 Å. In the twentieth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.41 Å) and one longer (3.53 Å) Pb–Br bond lengths. In the twenty-first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.47 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the twenty-second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.48 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the twenty-third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.92 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Pb–Br bond lengths. In the twenty-fourth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.12–3.52 Å. In the twenty-fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.88 Å. There are one shorter (3.49 Å) and one longer (3.55 Å) Pb–Br bond lengths. In the twenty-sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.58 Å. There are a spread of Pb–Br bond distances ranging from 3.55–3.71 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the sixth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Pb2+ atoms. In the eighth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the ninth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi24Br10O31 by Materials Project

Bi24O31Br10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.51 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.17 Å. There are a spread of Bi–Br bond distances ranging from 3.45–3.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.43 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.10 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.49–3.53 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.18–2.41 Å. The Bi–Br bond length is 3.59 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.80 Å. There are one shorter (3.33 Å) and one longer (3.58 Å) Bi–Br bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.89 Å. There are one shorter (3.33 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are a spread of Bi–Br bond distances ranging from 3.48–3.68 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.41 Å. There are a spread of Bi–Br bond distances ranging from 3.52–3.65 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.30–3.41 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.37–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are one shorter (3.39 Å) and one longer (3.40 Å) Bi–Br bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are a spread of Bi–Br bond distances ranging from 3.39–3.64 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. There are a spread of Bi–Br bond distances ranging from 3.51–3.62 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.39 Å. There are a spread of Bi–Br bond distances ranging from 3.43–3.59 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.20–2.81 Å. The Bi–Br bond length is 3.55 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. The Bi–Br bond length is 3.68 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.34 Å. There are a spread of Bi–Br bond distances ranging from 3.42–3.55 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.08 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.07–3.38 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.17–3.56 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.65 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ and one Br1- atom. The O–Br bond length is 3.61 Å. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.41 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.52 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Bi3+ and one Br1- atom to form a mixture of distorted edge and corner-sharing OBi4Br tetrahedra. The O–Br bond length is 3.68 Å. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.58 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to five Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Bi3+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a 8-coordinate geometry to three Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a 9-coordinate geometry to eight Bi3+ and one O2- atom. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms. In the fourth Br site, Br is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Rh3(Br9O5)2 by Materials Project

K8Rh3(O5Br9)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to one O2- and seven Br atoms. The K–O bond length is 3.38 Å. There are a spread of K–Br bond distances ranging from 3.27–3.51 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to two O2- and two Br atoms. There are one shorter (3.10 Å) and one longer (3.46 Å) K–O bond lengths. There are one shorter (3.43 Å) and one longer (3.48 Å) K–Br bond lengths. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. All Rh–Br bond lengths are 2.52 Å. In the second Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Rh–Br bond distances ranging from 2.43–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.65 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two O2- atoms. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to four K1+ and one Rh4+ atom. In the second Br site, Br is bonded in a single-bond geometry to one K1+ and one Rh4+ atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the fourth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the fifth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the sixth Br site, Br is bonded in a single-bond geometry to one Rh4+ atom. In the seventh Br site, Br is bonded to four K1+ and one Rh4+ atom to form distorted corner-sharing BrK4Rh square pyramids. In the eighth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PBr7 by Materials Project

PBr7 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four PBr7 ribbons oriented in the (1, 0, 0) direction. P is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) P–Br bond lengths. There are six inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two Br atoms. There are one shorter (2.42 Å) and one longer (2.86 Å) Br–Br bond lengths. In the second Br site, Br is bonded in a single-bond geometry to one Br atom. In the third Br site, Br is bonded in a single-bond geometry to one P atom. In the fourth Br site, Br is bonded in a single-bond geometry to one P and one Br atom. The Br–Br bond length is 3.10 Å. In the fifth Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Br atoms. In the sixth Br site, Br is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir(SeBr3)3 by Materials Project

IrSe3Br8Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four IrSe3Br8 clusters. In each IrSe3Br8 cluster, Ir3+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of Ir–Se bond distances ranging from 2.37–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ir3+ and four Br+0.33+ atoms. There are a spread of Se–Br bond distances ranging from 2.39–3.03 Å. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Se–Br bond lengths. There are eight inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.33+ site, Br+0.33+ is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc13Os3Br16 by Materials Project

Sc13Os3Br16 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two Sc13Os3Br16 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to two Os and four Br atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Sc–Os bond lengths. There are a spread of Sc–Br bond distances ranging from 2.70–3.31 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two Os and four Br atoms. There are one shorter (2.64 Å) and one longer (2.77 Å) Sc–Os bond lengths. There are a spread of Sc–Br bond distances ranging from 2.80–3.31 Å. In the third Sc site, Sc is bonded to two equivalent Os and four Br atoms to form distorted ScOs2Br4 octahedra that share corners with two equivalent ScBr6 octahedra, an edgeedge with one ScOs2Br4 octahedra, and faces with two equivalent ScOs2Br4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. Both Sc–Os bond lengths are 2.68 Å. There are a spread of Sc–Br bond distances ranging from 2.75–3.02 Å. In the fourth Sc site, Sc is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge and face-sharing ScOs2Br4 pentagonal pyramids. Both Sc–Os bond lengths are 2.76 Å. There are a spread of Sc–Br bond distances ranging from 2.80–2.84 Å. In the fifth Sc site, Sc is bonded to six Br atoms to form corner-sharing ScBr6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.69 Å) and four longer (2.73 Å) Sc–Br bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Os site, Os is bonded in a body-centered cubic geometry to eight Sc atoms. There are six inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Sc atoms. In the sixth Br site, Br is bonded in a 2-coordinate geometry to four Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Br2O3 by Materials Project

O3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four O3Br2 clusters and two O3Br2 ribbons oriented in the (0, 1, 0) direction. In each O3Br2 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) O–Br bond length. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O atom. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In each O3Br2 ribbon, there are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Br atoms. There are one shorter (1.66 Å) and one longer (2.49 Å) O–Br bond lengths. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.85 Å) and one longer (1.94 Å) O–Br bond length. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir(SeBr3)3 by Materials Project

IrSe3Br7(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two IrSe3Br7 clusters. In each IrSe3Br7 cluster, Ir3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Ir–Se bond distances ranging from 2.40–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and three Br+0.33+ atoms. There are a spread of Se–Br bond distances ranging from 2.39–3.00 Å. There are seven inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a distorted single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4BBr6 by Materials Project

Y4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.65 Å) and one longer (2.68 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.90–3.01 Å. In the second Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–B bond length is 2.53 Å. There are a spread of Y–Br bond distances ranging from 2.76–3.14 Å. In the third Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.61 Å) and one longer (2.67 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.89–3.09 Å. In the fourth Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. The Y–B bond length is 2.52 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.11 Å. B is bonded to six Y atoms to form edge-sharing BY6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4BBr6 by Materials Project

Tb4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.66 Å) and one longer (2.69 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.91–3.01 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.15 Å. In the third Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.62 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.09 Å. In the fourth Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.11 Å. B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(BBr)6 by Materials Project

Cs(BBr)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Cs(BBr)6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve Br atoms to form distorted edge-sharing CsBr12 cuboctahedra. There are a spread of Cs–Br bond distances ranging from 3.86–4.05 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to six Br atoms. There are three shorter (3.80 Å) and three longer (3.86 Å) Cs–Br bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.96 Å. In the second B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.97 Å. In the third B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.96 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.97 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to two Cs and one B atom. In the second Br site, Br is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the third Br site, Br is bonded in a single-bond geometry to one Cs and one B atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Cs and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Xe(BrF7)4 by Materials Project

XeCs2Br3F23BrF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four BrF5 clusters and one XeCs2Br3F23 framework. In each BrF5 cluster, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.77–1.84 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a single-bond geometry to one Br atom. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the XeCs2Br3F23 framework, Xe is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 2.08–2.17 Å. Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.32 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.75 Å) and four longer (1.84 Å) Br–F bond length. In the second Br site, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.76–1.85 Å. There are thirteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one Br atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the seventh F site, F is bonded in a single-bond geometry to one Br atom. In the eighth F site, F is bonded in a single-bond geometry to one Br atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd and two Br atoms. There are one shorter (1.82 Å) and one longer (2.47 Å) O–Br bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.77 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.85 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one Cd and two Br atoms. There are one shorter (1.83 Å) and one longer (2.38 Å) O–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a distorted single-bond geometry to one O atom. In the third Br site, Br is bonded in a single-bond geometry to one O atom. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH8(BrO6)2 by Materials Project

CaH8(O6Br)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O6Br)2 ribbon oriented in the (0, 1, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the sixth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the seventh O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.66 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.64 Å. In the ninth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.67 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a tetrahedral geometry to four O atoms. In the second Br site, Br is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Pr6Br34 by Materials Project

Ba9Pr6Br34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Br atoms. All Ba–Br bond lengths are 3.31 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Br atoms. There are a spread of Ba–Br bond distances ranging from 3.31–3.80 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight Br atoms. All Pr–Br bond lengths are 3.08 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Pr–Br bond distances ranging from 3.00–3.15 Å. There are six inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Ba atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the second Br site, Br is bonded to three Ba and one Pr atom to form BrBa3Pr tetrahedra that share corners with twelve BrBa4 tetrahedra and edges with five BrBa3Pr tetrahedra. In the third Br site, Br is bonded to three equivalent Ba and one Pr atom to form a mixture of edge and corner-sharing BrBa3Pr tetrahedra. In the fourth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Pr atoms. In the fifth Br site, Br is bonded in a 4-coordinate geometry to two equivalent Ba and two Pr atoms. In the sixth Br site, Br is bonded to two equivalent Ba and two equivalent Pr atoms to form BrBa2Pr2 tetrahedra that share corners with ten BrBa3Pr tetrahedra and edges with four BrBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBr3O7 by Materials Project

LaO7Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one Br atom. The O–Br bond length is 1.76 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.74 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.68 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.70 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one Br atom. The O–Br bond length is 1.77 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.69 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.75 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5Br7 by Materials Project

In5Br7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent In+1.40+ sites. In the first In+1.40+ site, In+1.40+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.04–3.41 Å. In the second In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.58–2.64 Å. In the third In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.11 Å) and one longer (3.26 Å) In–Br bond lengths. In the fourth In+1.40+ site, In+1.40+ is bonded in a distorted single-bond geometry to one Br1- atom. The In–Br bond length is 3.02 Å. In the fifth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. Both In–Br bond lengths are 3.17 Å. In the sixth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.63 Å. In the seventh In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.07 Å) and one longer (3.43 Å) In–Br bond lengths. In the eighth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.65 Å. In the ninth In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.08–3.53 Å. In the tenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.64 Å. In the eleventh In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.65 Å. In the twelfth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.14 Å) and one longer (3.15 Å) In–Br bond lengths. In the thirteenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.60 Å) and two longer (2.63 Å) In–Br bond lengths. In the fourteenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.58 Å) and two longer (2.64 Å) In–Br bond lengths. In the fifteenth In+1.40+ site, In+1.40+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.15–3.43 Å. In the sixteenth In+1.40+ site, In+1.40+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.19–3.56 Å. In the seventeenth In+1.40+ site, In+1.40+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.11–3.53 Å. In the eighteenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.64 Å. In the nineteenth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.14 Å) and one longer (3.17 Å) In–Br bond lengths. In the twentieth In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.05 Å) and one longer (3.38 Å) In–Br bond lengths. There are twenty-eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the eighth Br1- site, Br1- is bonded to four In+1.40+ atoms to form edge-sharing BrIn4 tetrahedra. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the twelfth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the fifteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the sixteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the seventeenth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the eighteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the nineteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the twentieth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-second Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the twenty-fourth Br1- site, Br1- is bonded to four In+1.40+ atoms to form edge-sharing BrIn4 tetrahedra. In the twenty-fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three In+1.40+ atoms.

36 MATERIALS SCIENCE↗