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DOE OSTI2020

Materials Data on GaSeBr7 by Materials Project

GaSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two GaSeBr7 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to four Br+0.14- atoms to form GaBr4 tetrahedra that share a cornercorner with one SeBr6 octahedra and an edgeedge with one SeBr6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–Br bond distances ranging from 2.35–2.39 Å. Se2- is bonded to six Br+0.14- atoms to form distorted SeBr6 octahedra that share a cornercorner with one GaBr4 tetrahedra and an edgeedge with one GaBr4 tetrahedra. There are a spread of Se–Br bond distances ranging from 2.37–3.36 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSeBr7 by Materials Project

AlSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two AlSeBr7 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded in a tetrahedral geometry to four Br+0.14- atoms. There are a spread of Al–Br bond distances ranging from 2.31–2.35 Å. Se2- is bonded in a 6-coordinate geometry to six Br+0.14- atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.40 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Al3+ and one Se2- atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Al3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Al3+ and one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSeBr7 by Materials Project

FeSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two FeSeBr7 ribbons oriented in the (0, 1, 0) direction. Fe3+ is bonded in a tetrahedral geometry to four Br+0.14- atoms. There are a spread of Fe–Br bond distances ranging from 2.35–2.37 Å. Se2- is bonded in a 6-coordinate geometry to six Br+0.14- atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.39 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuBr3O8 by Materials Project

LuO8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LuO8Br3 sheet oriented in the (1, 0, 0) direction. Lu is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.84 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Lu, one O, and one Br atom. The O–O bond length is 1.31 Å. The O–Br bond length is 2.57 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.73 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.76 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Lu and one Br atom. The O–Br bond length is 1.82 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.74 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to three O atoms. In the second Br site, Br is bonded in a distorted bent 120 degrees geometry to two O atoms. In the third Br site, Br is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBr3O8 by Materials Project

YO8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one YO8Br3 sheet oriented in the (1, 0, 0) direction. Y is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Y and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Y and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.72 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.76 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a bent 120 degrees 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7Te4(BrO2)6 by Materials Project

Co7(TeO3)4Br6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.80 Å) Co–Br bond lengths. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. There are one shorter (2.56 Å) and one longer (2.81 Å) Co–Br bond lengths. In the sixth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the seventh Co2+ site, Co2+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing CoBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.77 Å. In the eighth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.65 Å. In the ninth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.57 Å) and one longer (3.08 Å) Co–Br bond lengths. In the tenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the eleventh Co2+ site, Co2+ is bonded in a distorted linear geometry to two O2- and four Br1- atoms. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.80 Å. In the twelfth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.67 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fourteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.06 Å) Co–Br bond lengths. There are eight inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. The Te–Br bond length is 3.47 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. The Te–Br bond length is 3.47 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. The Te–Br bond length is 3.48 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. The Te–Br bond length is 3.46 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9B3C6Br5 by Materials Project

Ce9B3C6Br5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ce+3.11+ sites. In the first Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the second Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.70 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the third Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the fourth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the fifth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.40 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the sixth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the seventh Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the eighth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.77 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the ninth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.33 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the tenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the eleventh Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.69 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the twelfth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the thirteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.39 Å) Ce–Br bond lengths. In the fourteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the fifteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.13 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the sixteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the seventeenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the eighteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. In the second B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the third B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.54 Å. In the fourth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the fifth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the sixth B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. There are twelve inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the second C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the third C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fourth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fifth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the seventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eighth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the ninth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the tenth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eleventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the twelfth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the seventh Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the eighth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the ninth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the tenth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3(Bi2Br3)7 by Materials Project

(AgBi4Br7)3(Bi)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four bismuth molecules and one AgBi4Br7 framework. In the AgBi4Br7 framework, there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, an edgeedge with one AgBr6 octahedra, and edges with three BiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ag–Br bond distances ranging from 2.68–3.18 Å. In the second Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, edges with two AgBr6 octahedra, and edges with two BiBr6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ag–Br bond distances ranging from 2.67–3.33 Å. In the third Ag1+ site, Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 octahedra that share a cornercorner with one AgBr6 octahedra, an edgeedge with one AgBr6 octahedra, and edges with three BiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ag–Br bond distances ranging from 2.74–3.12 Å. There are fifteen inequivalent Bi+1.29+ sites. In the first Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (3.55 Å) and one longer (3.59 Å) Bi–Br bond lengths. In the second Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, edges with two AgBr6 octahedra, and edges with two BiBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Bi–Br bond distances ranging from 2.78–3.01 Å. In the third Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.43–3.57 Å. In the fourth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (3.32 Å) and one longer (3.52 Å) Bi–Br bond lengths. In the fifth Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, an edgeedge with one BiBr6 octahedra, and edges with three AgBr6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Bi–Br bond distances ranging from 2.81–3.05 Å. In the sixth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.33–3.53 Å. In the seventh Bi+1.29+ site, Bi+1.29+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.88 Å) and two longer (2.91 Å) Bi–Br bond lengths. In the eighth Bi+1.29+ site, Bi+1.29+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (3.02 Å) and one longer (3.35 Å) Bi–Br bond lengths. In the ninth Bi+1.29+ site, Bi+1.29+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.31 Å. In the tenth Bi+1.29+ site, Bi+1.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Bi–Br bond lengths. In the eleventh Bi+1.29+ site, Bi+1.29+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.04 Å) and one longer (3.40 Å) Bi–Br bond lengths. In the twelfth Bi+1.29+ site, Bi+1.29+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr6 octahedra, an edgeedge with one BiBr6 octahedra, and edges with three AgBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–Br bond distances ranging from 2.76–3.16 Å. In the thirteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 1-coordinate geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 3.25–3.57 Å. In the fourteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.89–3.26 Å. In the fifteenth Bi+1.29+ site, Bi+1.29+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.43 Å) and two longer (3.50 Å) Bi–Br bond lengths. There are twenty-six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.29+ atoms. In the second Br1- site, Br1- is bonded in a 10-coordinate geometry to two equivalent Bi+1.29+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ag1+ and two Bi+1.29+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Bi+1.29+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.29+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Bi+1.29+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Bi+1.29+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and two Bi+1.29+ atoms. In the eleventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Ag1+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Bi+1.29+ atom. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.29+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+1.29+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ag1+ and one Bi+1.29+ atom. In the sixteenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Ag1+ and one Bi+1.29+ atom. In the seventeenth Br1- site, Br1- is bonded in an L-shaped geometry to one Ag1+ and one Bi+1.29+ atom. In the eighteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ag1+ and one Bi+1.29+ atom. In the nineteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to four Bi+1.29+ atoms. In the twentieth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Bi+1.29+ atom. In the twenty-first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Bi+1.29+ atoms. In the twenty-second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+1.29+ atoms. In the twenty-third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Bi+1.29+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ag1+ and two Bi+1.29+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Bi+1.29+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ag1+ and two Bi+1.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCd6C12BrO26 by Materials Project

RbCd6C12O24BrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one RbCd6C12O24Br framework. In the RbCd6C12O24Br framework, Rb1+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.15 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.34–2.44 Å. The Cd–Br bond length is 2.98 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.34–2.44 Å. The Cd–Br bond length is 2.97 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.98 Å. There are eleven inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the seventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eighth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the ninth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–C bond length is 1.28 Å. The O–Br bond length is 3.23 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. The O–C bond length is 1.25 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. Br1- is bonded in a distorted octahedral geometry to six Cd2+ and twelve O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBr4O9 by Materials Project

U(O2Br)3O2BrO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; one BrO cluster; and two U(O2Br)3 ribbons oriented in the (1, 1, 0) direction. In the BrO cluster, O2- is bonded in a distorted L-shaped geometry to two equivalent Br+3.50+ atoms. There are one shorter (1.73 Å) and one longer (2.39 Å) O–Br bond lengths. Br+3.50+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. In each U(O2Br)3 ribbon, U4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.87 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.79 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. There are three inequivalent Br+3.50+ sites. In the first Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the second Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the third Br+3.50+ site, Br+3.50+ is bonded in a linear geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(S9Br)3 by Materials Project

Bi19S27Br3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.96 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.94 Å. Both Bi–Br bond lengths are 3.54 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–Br bond lengths are 3.54 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.96 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–Br bond lengths are 3.54 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.95 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.92 Å. There are one shorter (3.54 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the twelfth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the thirteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the fifteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.54 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the sixteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.92 Å. There are one shorter (3.54 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the eighteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.88–2.92 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.87–2.94 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.56 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.56 Å. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.55 Å. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the thirtieth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.48 Å. In the thirty-first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.15 Å. In the thirty-second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.49 Å. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the thirty-seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.47 Å. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-second S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-ninth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirty-seventh S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with two SBi5 square pyramids, corners with four SBi4 tetrahedra, and edges with two SBi4 tetrahedra. In the thirty-eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-ninth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with two SBi5 square pyramids, corners with four SBi4 tetrahedra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtBr3 by Materials Project

PtBr3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six Br atoms to form PtBr6 octahedra that share a cornercorner with one PtBr5 square pyramid and edges with two equivalent PtBr6 octahedra. There are a spread of Pt–Br bond distances ranging from 2.47–2.61 Å. In the second Pt site, Pt is bonded to five Br atoms to form PtBr5 square pyramids that share a cornercorner with one PtBr6 octahedra and corners with four equivalent PtBr5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Pt–Br bond distances ranging from 2.47–3.05 Å. There are six inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two Pt atoms. In the second Br site, Br is bonded in a single-bond geometry to one Pt atom. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6RuBr10 by Materials Project

Pr6RuBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Pr–Ru bond length is 2.90 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.25 Å. In the second Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Pr–Ru bond length is 2.93 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the third Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Pr–Ru bond length is 2.65 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.28 Å. Ru is bonded in an octahedral geometry to six Pr atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Pr atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the fourth Br site, Br is bonded in a see-saw-like geometry to four Pr atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6CoBr10 by Materials Project

Pr6CoBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing PrCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Pr–Co bond length is 2.83 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.22 Å. In the second Pr site, Pr is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing PrCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Pr–Co bond length is 2.83 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.21 Å. In the third Pr site, Pr is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing PrCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Pr–Co bond length is 2.64 Å. There are a spread of Pr–Br bond distances ranging from 3.02–3.25 Å. Co is bonded in an octahedral geometry to six Pr atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Pr atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Pr atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Ni4Br7 by Materials Project

La8Ni4Br7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to one Ni and six Br atoms. The La–Ni bond length is 3.29 Å. There are a spread of La–Br bond distances ranging from 3.09–3.61 Å. In the second La site, La is bonded in a 7-coordinate geometry to four equivalent Ni and three Br atoms. There are two shorter (2.88 Å) and two longer (3.01 Å) La–Ni bond lengths. There are one shorter (3.15 Å) and two longer (3.39 Å) La–Br bond lengths. In the third La site, La is bonded in a 7-coordinate geometry to three Ni and four Br atoms. There are two shorter (2.77 Å) and one longer (2.99 Å) La–Ni bond lengths. There are a spread of La–Br bond distances ranging from 3.12–3.29 Å. In the fourth La site, La is bonded to three Ni and four Br atoms to form distorted face-sharing LaNi3Br4 pentagonal bipyramids. All La–Ni bond lengths are 2.79 Å. There are two shorter (3.30 Å) and two longer (3.35 Å) La–Br bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six La and three Ni atoms. There are one shorter (2.54 Å) and two longer (2.74 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to five La and two equivalent Ni atoms. There are four inequivalent Br sites. In the first Br site, Br is bonded to five La atoms to form a mixture of distorted corner and edge-sharing BrLa5 trigonal bipyramids. In the second Br site, Br is bonded in a 4-coordinate geometry to four La atoms. In the third Br site, Br is bonded in a 6-coordinate geometry to six La atoms. In the fourth Br site, Br is bonded to five La atoms to form a mixture of distorted corner and edge-sharing BrLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd6CoBr10 by Materials Project

Gd6CoBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing GdCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Gd–Co bond length is 2.70 Å. There are a spread of Gd–Br bond distances ranging from 2.85–3.10 Å. In the second Gd site, Gd is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing GdCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Gd–Co bond length is 2.64 Å. There are a spread of Gd–Br bond distances ranging from 2.90–3.09 Å. In the third Gd site, Gd is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing GdCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Gd–Co bond length is 2.69 Å. There are a spread of Gd–Br bond distances ranging from 2.94–3.10 Å. Co is bonded in an octahedral geometry to six Gd atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Gd atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Gd atoms. In the third Br site, Br is bonded in a see-saw-like geometry to four Gd atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Gd atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeBr4 by Materials Project

SeBr4 is alpha La structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four SeBr4 clusters. there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are a spread of Se–Br bond distances ranging from 2.40–3.00 Å. In the second Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are three shorter (2.40 Å) and three longer (2.97 Å) Se–Br bond lengths. There are six inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. In the third Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.50+ site, Br+0.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. In the fifth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6NiBr10 by Materials Project

Y6NiBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Ni bond length is 2.63 Å. There are a spread of Y–Br bond distances ranging from 2.91–3.07 Å. In the second Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Ni bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.07 Å. In the third Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Y–Ni bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.82–3.07 Å. Ni is bonded in an octahedral geometry to six Y atoms. There are five 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 T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a see-saw-like geometry to four Y atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗