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DOE OSTI2020

Materials Data on Nd10Si10BrN17O9 by Materials Project

Nd10Si10N17O9Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.54–2.85 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.64 Å. In the second Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra, an edgeedge with one NdN5O2 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.44–2.61 Å. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.44–2.56 Å. There are one shorter (2.62 Å) and one longer (2.66 Å) Nd–O bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.66 Å. There are a spread of Nd–O bond distances ranging from 2.42–2.83 Å. The Nd–Br bond length is 3.25 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.37–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.42–2.86 Å. The Nd–Br bond length is 3.26 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.69 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.81 Å. The Nd–Br bond length is 3.28 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.37–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.83 Å. The Nd–Br bond length is 3.28 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3-, two O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.44–2.58 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Nd–O bond lengths. The Nd–Br bond length is 3.55 Å. In the ninth Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra and edges with four SiN2O2 tetrahedra. There are a spread of Nd–N bond distances ranging from 2.32–2.61 Å. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.52–2.78 Å. There are a spread of Nd–O bond distances ranging from 2.49–2.60 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.83 Å. There are two shorter (2.50 Å) and two longer (2.59 Å) Nd–O bond lengths. In the twelfth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.36–2.60 Å. There are a spread of Nd–O bond distances ranging from 2.47–2.86 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.41–2.61 Å. There are one shorter (2.66 Å) and one longer (2.68 Å) Nd–O bond lengths. In the fourteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.69 Å. There are a spread of Nd–O bond distances ranging from 2.42–2.75 Å. In the fifteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.70 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.73 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.35–2.70 Å. There are one shorter (2.43 Å) and one longer (2.45 Å) Nd–O bond lengths. In the seventeenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.35–2.70 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Nd–O bond lengths. In the eighteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.64 Å. There are one shorter (2.67 Å) and one longer (2.70 Å) Nd–O bond lengths. In the nineteenth Nd3+ site, Nd3+ is bonded to five N3- and two O2- atoms to form distorted NdN5O2 pentagonal bipyramids that share a cornercorner with one SiN2O2 tetrahedra, an edgeedge with one NdN3O4 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.40–2.63 Å. There are one shorter (2.63 Å) and one longer (2.71 Å) Nd–O bond lengths. In the twentieth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.53–2.84 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.65 Å. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two SiN3O tetrahedra and edges with two NdN3O4 pentagonal bipyramids. Both Si–N bond lengths are 1.70 Å. Both Si–O bond lengths are 1.68 Å. In the sixth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one NdN5O2 pentagonal bipyramid, corners with two SiN4 tetrahedra, and edges with two NdN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN3O tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN4 tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.72 Å. The Si–O bond length is 1.73 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to two Nd3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share a cornercorner with one NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the ninth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share corners with two NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted linear

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbW3Br7 by Materials Project

RbW3Br7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Br1- atoms to form distorted RbBr6 pentagonal pyramids that share corners with six WBr5 square pyramids and edges with two equivalent RbBr6 pentagonal pyramids. There are a spread of Rb–Br bond distances ranging from 3.55–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. There are two shorter (3.37 Å) and two longer (3.47 Å) Rb–Br bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.65–2.67 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one RbBr6 pentagonal pyramid and edges with four WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share corners with two equivalent RbBr6 pentagonal pyramids and edges with four WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.64–2.67 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fourth Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one W2+ atom. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one W2+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one W2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Tl3SBr17 by Materials Project

Nb6Tl3SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a 3-coordinate geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.51–3.26 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.61–2.85 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. The Nb–S bond length is 2.30 Å. There are a spread of Nb–Br bond distances ranging from 2.55–2.86 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.19–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.53–3.98 Å. S2- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and two Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two Nb+2.67+ and one Tl1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to two Nb+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH8(BrO6)2 by Materials Project

(CaH3O8Br)2(H2O)2(H3O2Br)2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; two hypobromous acid;hydrate molecules; two water molecules; and one CaH3O8Br ribbon oriented in the (1, 0, 0) direction. In the CaH3O8Br ribbon, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.71 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one H, and one Br atom. The O–Br bond length is 2.21 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.36 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one H, and one Br atom. The O–Br bond length is 1.91 Å. Br is bonded in a linear geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BrClO by Materials Project

BrOCl crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of six BrOCl ribbons oriented in the (0, 0, 1) direction. O is bonded in a distorted bent 120 degrees geometry to two equivalent Br atoms. There are one shorter (1.76 Å) and one longer (2.33 Å) O–Br bond lengths. Br is bonded in a 3-coordinate geometry to two equivalent O and one Cl atom. The Br–Cl bond length is 2.29 Å. Cl is bonded in a single-bond geometry to one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Br12 by Materials Project

Ba3Y2Br12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.91 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.92 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Y–Br bond distances ranging from 2.74–2.97 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Y–Br bond distances ranging from 2.77–2.92 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third Br1- site, Br1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Br12 by Materials Project

Ba3Y2Br12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Br1- atoms to form distorted BaBr6 pentagonal pyramids that share corners with two equivalent YBr6 octahedra, corners with two equivalent BaBr6 pentagonal pyramids, edges with two equivalent YBr6 octahedra, and an edgeedge with one BaBr6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Ba–Br bond distances ranging from 3.15–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.17–3.65 Å. In the third Ba2+ site, Ba2+ is bonded to six Br1- atoms to form distorted BaBr6 pentagonal pyramids that share corners with two YBr6 octahedra, corners with two equivalent BaBr6 pentagonal pyramids, and edges with two YBr6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ba–Br bond distances ranging from 3.15–3.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share a cornercorner with one BaBr6 pentagonal pyramid and edges with three BaBr6 pentagonal pyramids. There are a spread of Y–Br bond distances ranging from 2.73–2.92 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with three BaBr6 pentagonal pyramids and an edgeedge with one BaBr6 pentagonal pyramid. There are a spread of Y–Br bond distances ranging from 2.75–2.91 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing BrBa3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr10C4Br15 by Materials Project

Pr10C4Br15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.75- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with three 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 9°. Both Pr–C bond lengths are 2.60 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.22 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.75- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.69–2.74 Å. There are a spread of Pr–Br bond distances ranging from 3.10–3.18 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.75- and five Br1- atoms to form PrCBr5 octahedra that share edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 3.02–3.19 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.75- and five Br1- atoms to form PrCBr5 octahedra that share corners with two PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.24 Å. In the fifth Pr3+ site, Pr3+ is bonded to two C+3.75- and five Br1- atoms to form distorted 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 2°. 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 2.95–3.21 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.75- atom. The C–C bond length is 1.40 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.75- atom. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped 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 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to three 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 rectangular see-saw-like geometry to four Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Br by Materials Project

Th3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Br atoms to form a mixture of distorted edge and corner-sharing ThBr4 cuboctahedra. All Th–Br bond lengths are 3.51 Å. In the second Th site, Th is bonded in a square co-planar geometry to four equivalent Br atoms. All Th–Br bond lengths are 3.47 Å. Br is bonded to twelve Th atoms to form a mixture of edge, face, and corner-sharing BrTh12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTlBr3 by Materials Project

RbTlBr3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six equivalent Br atoms. There are three shorter (3.54 Å) and three longer (3.76 Å) Rb–Br bond lengths. Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (2.95 Å) and three longer (2.99 Å) Tl–Br bond lengths. Br is bonded to two equivalent Rb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing BrRb2Tl2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LaBr6 by Materials Project

Cs3LaBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.53–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–4.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.97 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–2.99 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3IrBr6O by Materials Project

Rb3IrOBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven Br1- atoms. The Rb–O bond length is 3.22 Å. There are a spread of Rb–Br bond distances ranging from 3.47–3.73 Å. Ir5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ir–Br bond distances ranging from 2.50–2.54 Å. O2- is bonded in a distorted single-bond geometry to one Rb1+ and two equivalent Br1- atoms. Both O–Br bond lengths are 3.59 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Br1- site, Br1- is bonded to five Rb1+ and one Ir5+ atom to form distorted corner-sharing BrRb5Ir octahedra. The corner-sharing octahedra tilt angles range from 10–53°. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+, one Ir5+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBrO2 by Materials Project

NaO2Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to four O atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.46 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Br atom. The O–Br bond length is 1.76 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Br atom. The O–Br bond length is 1.74 Å. Br is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Sb2Br9 by Materials Project

Rb3Sb2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.54–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–4.14 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.63–4.15 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–Br bond distances ranging from 2.70–3.02 Å. In the second Sb3+ site, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Sb–Br bond distances ranging from 2.68–3.06 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifth Br1- site, Br1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form distorted edge-sharing BrRb3Sb2 trigonal bipyramids. In the sixth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Sb3+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Sb3+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LaBr6 by Materials Project

Cs3LaBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.79–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.66–4.06 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.98 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–2.97 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Mo2Br9O by Materials Project

Rb5Mo2OBr9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Rb–O bond length is 2.67 Å. There are a spread of Rb–Br bond distances ranging from 3.49–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Rb–O bond length is 2.82 Å. There are a spread of Rb–Br bond distances ranging from 3.61–3.99 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Br1- atoms to form corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.66–3.27 Å. In the second Mo3+ site, Mo3+ is bonded to five Br1- atoms to form corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.58–2.65 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Rb1+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four Rb1+ and two Mo3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo3+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Mo3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to four Rb1+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Pd3(BrCl2)4 by Materials Project

K6Pd3(BrCl2)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both K–Br bond lengths are 3.44 Å. There are four shorter (3.32 Å) and two longer (3.34 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to four Br1- and four Cl1- atoms. There are two shorter (3.38 Å) and two longer (3.39 Å) K–Br bond lengths. All K–Cl bond lengths are 3.35 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both K–Br bond lengths are 3.44 Å. There are a spread of K–Cl bond distances ranging from 3.30–3.36 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to two Br1- and two equivalent Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Pd–Br bond lengths. Both Pd–Cl bond lengths are 2.34 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to one Br1- and three Cl1- atoms. The Pd–Br bond length is 2.47 Å. There are a spread of Pd–Cl bond distances ranging from 2.33–2.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share a cornercorner with one BrK4Pd square pyramid, corners with twelve ClK4Pd square pyramids, edges with two equivalent BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. In the second Br1- site, Br1- is bonded to four K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with two equivalent BrK4Pd square pyramids, corners with eleven ClK4Pd square pyramids, edges with three BrK4Pd square pyramids, edges with three ClK4Pd square pyramids, and faces with two ClK4Pd square pyramids. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with five BrK4Pd square pyramids, corners with eight ClK4Pd square pyramids, edges with two equivalent ClK4Pd square pyramids, edges with four BrK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with five BrK4Pd square pyramids, corners with eight ClK4Pd square pyramids, edges with two BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two ClK4Pd square pyramids. In the second Cl1- site, Cl1- is bonded to four K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with six BrK4Pd square pyramids, corners with seven ClK4Pd square pyramids, edges with two BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid. In the third Cl1- site, Cl1- is bonded to four K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with six BrK4Pd square pyramids, corners with seven ClK4Pd square pyramids, an edgeedge with one BrK4Pd square pyramid, edges with five ClK4Pd square pyramids, and faces with two BrK4Pd square pyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with four equivalent BrK4Pd square pyramids, corners with nine ClK4Pd square pyramids, an edgeedge with one BrK4Pd square pyramid, edges with five ClK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4AsBrO8 by Materials Project

La4AsO8Br crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of La–O bond distances ranging from 2.37–2.62 Å. The La–Br bond length is 3.47 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of La–O bond distances ranging from 2.37–2.67 Å. The La–Br bond length is 3.51 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one As5+, and one Br1- atom. The O–Br bond length is 3.62 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one As5+, and one Br1- atom. The O–Br bond length is 3.49 Å. In the fourth O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one As5+, and one Br1- atom. The O–Br bond length is 3.63 Å. In the seventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four La3+ and four O2- atoms.

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