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DOE OSTI2020

Materials Data on Cu(BrO4)2 by Materials Project

Cu(O4Br)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Cu(O4Br)2 sheets oriented in the (0, 0, 1) direction. Cu is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.41 Å. There are four inequivalent O sites. In the first 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 second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Br atom. The O–Br bond length is 1.83 Å. Br is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu2Te4Br2O11 by Materials Project

Ba2Cu2Te4O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. The Ba–Br bond length is 3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.90–3.01 Å. The Ba–Br bond length is 3.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. The Cu–Br bond length is 3.22 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. The Cu–Br bond length is 3.23 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. All Te–O bond lengths are 1.92 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Te–Br bond lengths. In the third Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Br1- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.32 Å. There are one shorter (3.38 Å) and one longer (3.39 Å) Te–Br bond lengths. In the fourth Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.35 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ and two Br1- atoms. There are one shorter (3.44 Å) and one longer (3.45 Å) O–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ba2+, one Cu2+, two Te4+, and one O2- atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ba2+, one Cu2+, two Te4+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5H4BrO4 by Materials Project

Na5H4O4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent H1+, four O2-, and two equivalent Br1- atoms to form distorted corner-sharing NaH2Br2O4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. Both Na–H bond lengths are 2.57 Å. There are two shorter (2.42 Å) and two longer (2.57 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.17 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+, four O2-, and two equivalent Br1- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. There are one shorter (3.05 Å) and one longer (3.13 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are one shorter (2.39 Å) and three longer (2.41 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.30 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted corner-sharing NaBr2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. Both Na–Br bond lengths are 3.11 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+, four O2-, and two equivalent Br1- atoms. There are one shorter (2.40 Å) and one longer (2.70 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. Both Na–Br bond lengths are 3.20 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.46 Å. There are one shorter (3.23 Å) and one longer (3.35 Å) Na–Br bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) Na–Br bond lengths. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. Br1- is bonded in a 10-coordinate geometry to ten Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6MnBr15 by Materials Project

Th6MnBr15 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th6MnBr15 frameworks. Th is bonded to one Mn and five Br atoms to form a mixture of edge and corner-sharing ThMnBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Th–Mn bond length is 2.80 Å. There are four shorter (2.93 Å) and one longer (3.07 Å) Th–Br bond lengths. Mn is bonded in an octahedral geometry to six equivalent Th atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuBr2O by Materials Project

EuOBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 2-coordinate geometry to two equivalent O and seven Br atoms. Both Eu–O bond lengths are 2.25 Å. There are a spread of Eu–Br bond distances ranging from 3.09–3.40 Å. O is bonded in a bent 120 degrees geometry to two equivalent Eu atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Eu atoms to form a mixture of distorted edge and corner-sharing BrEu4 tetrahedra. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3H24C12(Br4O3)2 by Materials Project

ZnBr5Zn2C12H24(O2Br)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Zn2C12H24(O2Br)3 clusters and one ZnBr5 cluster. In each Zn2C12H24(O2Br)3 cluster, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Zn–O bond distances ranging from 2.10–2.29 Å. The Zn–Br bond length is 2.45 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to one O2- and three Br1- atoms. The Zn–O bond length is 2.16 Å. There are a spread of Zn–Br bond distances ranging from 2.35–2.51 Å. There are twelve inequivalent C+0.83- sites. In the first C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fourth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the sixth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the seventh C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the eighth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the ninth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the tenth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the eleventh C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the twelfth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are twenty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+0.83- atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.83- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.83- atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+0.83- atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+0.83- atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two C+0.83- atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the ZnBr5 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.37–2.52 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ and one Br1- atom. The Br–Br bond length is 2.93 Å. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted linear geometry to two Br1- atoms. The Br–Br bond length is 2.41 Å. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBr2O7 by Materials Project

BaO7Br2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.07 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.69 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.68 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.69 Å. In the fourth O site, O is bonded in a single-bond geometry to one Ba atom. Br is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Br5 by Materials Project

Th2Br5 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th2Br5 frameworks. Th is bonded to five Br atoms to form corner-sharing ThBr5 square pyramids. There are four shorter (2.93 Å) and one longer (3.05 Å) Th–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3C2Br3 by Materials Project

Ce3C2Br3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are seven inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.29–2.64 Å. There are a spread of Ce–Br bond distances ranging from 3.06–3.18 Å. In the second Ce3+ site, Ce3+ is bonded to two equivalent C3- and four Br1- atoms to form CeC2Br4 octahedra that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with five CeC4Br4 hexagonal bipyramids, and edges with two equivalent CeC3Br4 pentagonal bipyramids. Both Ce–C bond lengths are 2.30 Å. There are two shorter (3.02 Å) and two longer (3.14 Å) Ce–Br bond lengths. In the third Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share a cornercorner with one CeC2Br4 octahedra, a cornercorner with one CeC3Br4 pentagonal bipyramid, edges with two CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with three CeC3Br4 pentagonal bipyramids, faces with two equivalent CeC4Br4 hexagonal bipyramids, and a faceface with one CeC3Br4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ce–C bond distances ranging from 2.55–2.72 Å. There are a spread of Ce–Br bond distances ranging from 3.03–3.23 Å. In the fourth Ce3+ site, Ce3+ is bonded to three C3- and four Br1- atoms to form distorted CeC3Br4 pentagonal bipyramids that share a cornercorner with one CeC4Br4 hexagonal bipyramid, edges with four CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with two CeC3Br4 pentagonal bipyramids, a faceface with one CeC4Br4 hexagonal bipyramid, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Br bond distances ranging from 3.00–3.23 Å. In the fifth Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share a cornercorner with one CeC3Br4 pentagonal bipyramid, an edgeedge with one CeC2Br4 octahedra, edges with three CeC3Br4 pentagonal bipyramids, faces with three CeC4Br4 hexagonal bipyramids, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.53–2.73 Å. There are a spread of Ce–Br bond distances ranging from 3.06–3.30 Å. In the sixth Ce3+ site, Ce3+ is bonded to three C3- and four Br1- atoms to form distorted CeC3Br4 pentagonal bipyramids that share corners with two CeC4Br4 hexagonal bipyramids, edges with four CeC4Br4 hexagonal bipyramids, edges with two CeC3Br4 pentagonal bipyramids, a faceface with one CeC4Br4 hexagonal bipyramid, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.29–2.64 Å. There are a spread of Ce–Br bond distances ranging from 3.07–3.15 Å. In the seventh Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC3Br4 pentagonal bipyramids, edges with two equivalent CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with four CeC3Br4 pentagonal bipyramids, and faces with two equivalent CeC4Br4 hexagonal bipyramids. There are two shorter (2.61 Å) and two longer (2.82 Å) Ce–C bond lengths. There are two shorter (3.01 Å) and two longer (3.34 Å) Ce–Br bond lengths. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. The C–C bond length is 1.40 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. The C–C bond length is 1.40 Å. In the third C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMoBrO4 by Materials Project

TbMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.70 Å. There are a spread of Tb–Br bond distances ranging from 2.91–2.94 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tb–O bond distances ranging from 2.31–2.48 Å. The Tb–Br bond length is 3.01 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.38–3.60 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.40 Å) and one longer (3.43 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.32 Å) and one longer (3.46 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tb3+ and nine O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlGaBr4 by Materials Project

AlGaBr4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four aluminium molecules and four GaBr4 clusters. In each GaBr4 cluster, Ga is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Ga–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Ga atom. In the second Br site, Br is bonded in a single-bond geometry to one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br(O16F)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7C3Br10 by Materials Project

Pr7C3Br10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.67- and five Br1- atoms to form PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.61 Å) and one longer (2.62 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.97–3.21 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.67- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with two equivalent PrC2Br5 pentagonal bipyramids, faces with two equivalent PrC4Br4 hexagonal bipyramids, and a faceface with one PrC2Br5 pentagonal bipyramid. There are a spread of Pr–C bond distances ranging from 2.70–2.74 Å. There are a spread of Pr–Br bond distances ranging from 3.10–3.20 Å. In the third Pr3+ site, Pr3+ is bonded to four C+3.67- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, faces with two equivalent PrC4Br4 hexagonal bipyramids, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 6°. There are a spread of Pr–C bond distances ranging from 2.67–2.72 Å. There are a spread of Pr–Br bond distances ranging from 3.12–3.19 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.67- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with four PrC4Br4 hexagonal bipyramids, and edges with three PrCBr5 octahedra. The Pr–C bond length is 2.30 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.31 Å. In the fifth Pr3+ site, Pr3+ is bonded to one C+3.67- and five Br1- atoms to form PrCBr5 octahedra that share edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 3.00–3.19 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.67- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.61 Å) and one longer (2.62 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.97–3.20 Å. In the seventh Pr3+ site, Pr3+ is bonded to one C+3.67- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.25 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the second C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the third C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBr2O7 by Materials Project

SrO7Br2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.02 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one Br atom. The O–Br bond length is 1.69 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one Br atom. The O–Br bond length is 1.69 Å. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and one Br atom. The O–Br bond length is 1.69 Å. In the fourth O site, O is bonded in a single-bond geometry to one Sr atom. Br is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPb7Br3O7 by Materials Project

BPb7O7Br3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.94 Å. There are a spread of Pb–Br bond distances ranging from 2.97–3.42 Å. In the second 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 2.28–2.71 Å. There are a spread of Pb–Br bond distances ranging from 3.53–3.57 Å. In the third 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 2.39–2.46 Å. There are a spread of Pb–Br bond distances ranging from 3.63–3.77 Å. In the fourth 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 2.37–2.59 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.55 Å. There are a spread of Pb–Br bond distances ranging from 3.23–3.73 Å. In the sixth 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 2.27–2.38 Å. There are one shorter (3.47 Å) and one longer (3.53 Å) Pb–Br bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. There are one shorter (3.27 Å) and one longer (3.86 Å) Pb–Br bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three 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. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to six Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlBr3 by Materials Project

CsTlBr3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight TlBr6 octahedra. All Cs–Br bond lengths are 4.20 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.81 Å. Br is bonded in a distorted linear geometry to four equivalent Cs and two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMoBrO4 by Materials Project

DyMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.71 Å. There are a spread of Dy–Br bond distances ranging from 2.90–2.93 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Dy–O bond distances ranging from 2.30–2.45 Å. The Dy–Br bond length is 3.00 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+, one Mo6+, and three equivalent Br1- atoms. There are one shorter (3.37 Å) and two longer (3.59 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a distorted linear geometry to one Dy3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.39 Å) and one longer (3.43 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.30 Å) and one longer (3.46 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Dy3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Dy3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Dy3+ and nine O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMoBrO4 by Materials Project

GdMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.68 Å. There are one shorter (2.93 Å) and two longer (2.95 Å) Gd–Br bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Gd–O bond distances ranging from 2.34–2.88 Å. The Gd–Br bond length is 3.02 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.40–3.62 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.16 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.41 Å) and one longer (3.44 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.36 Å) and one longer (3.47 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ and nine O2- atoms.

36 MATERIALS SCIENCE↗