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DOE OSTI2020

Materials Data on Rb2ZnBr4 by Materials Project

Rb2ZnBr4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–3.69 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–4.06 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.45 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Rb1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zn2+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBrO5 by Materials Project

SrO5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrO5Br sheet oriented in the (0, 1, 0) direction. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Sr and two O atoms. There is one shorter (1.28 Å) and one longer (1.79 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one O atom. In the third O site, O is bonded to three equivalent Sr and one Br atom to form a mixture of distorted edge and corner-sharing OSr3Br tetrahedra. The O–Br bond length is 1.88 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two O atoms. Br is bonded in a single-bond geometry to one O atom.

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Materials Data on Cs2TlAgBr6 by Materials Project

Cs2AgTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.00 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 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 Ag–Br bond lengths are 2.81 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.85 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ag1+, and one Tl3+ atom.

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Materials Data on Rb2HgSbBr6 by Materials Project

Rb2HgSbBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All Rb–Br bond lengths are 4.09 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.98 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.81 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3BBr3 by Materials Project

Tb3BBr3 is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Tb is bonded to two equivalent B and four equivalent Br atoms to form a mixture of edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. Both Tb–B bond lengths are 2.62 Å. There are two shorter (2.95 Å) and two longer (3.07 Å) Tb–Br bond lengths. B is bonded to six equivalent Tb atoms to form edge-sharing BTb6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Tb atoms.

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Materials Data on Cs2ScInBr6 by Materials Project

Cs2ScInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.14 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.67 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 3.17 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one In1+ atom.

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Materials Data on BiBr7(N3F2)2 by Materials Project

Bi(N3Br3F)2BrF2 is alpha bismuth trifluoride structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four bismuth, elemental molecules; four BrF2 clusters; and eight N3Br3F clusters. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Br1- atom. In each N3Br3F cluster, N1+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.78 Å. Br1- is bonded in a linear geometry to one N1+ and one F1- atom. The Br–F bond length is 2.41 Å. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Br1- atoms.

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Materials Data on Cs2GaAuBr6 by Materials Project

Cs2AuGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 3.88 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.83 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.65 Å. Br1- is bonded to four equivalent Cs1+, one Au1+, and one Ga3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4GaAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2BiAuBr6 by Materials Project

Cs2AuBiBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.05 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.84 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.89 Å. Br1- is bonded to four equivalent Cs1+, one Au1+, and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4BiAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdBr by Materials Project

GdBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two GdBr sheets oriented in the (0, 0, 1) direction. Gd is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Gd–Br bond lengths are 2.96 Å. Br is bonded in a 3-coordinate geometry to three equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY(NbBr3)6 by Materials Project

CsY(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.08 Å) and six longer (4.19 Å) Cs–Br bond lengths. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Y–Br bond lengths are 2.86 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one YBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–3.00 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Y3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ac3Br by Materials Project

Ac3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded in a 4-coordinate geometry to four equivalent Br atoms. There are two shorter (3.68 Å) and two longer (3.97 Å) Ac–Br bond lengths. Br is bonded to twelve equivalent Ac atoms to form a mixture of face and corner-sharing BrAc12 cuboctahedra.

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Materials Data on Sr2TlBr5 by Materials Project

TlSr2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.16–3.38 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.04–3.25 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.24–3.88 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Sr2+ and two equivalent Tl1+ atoms to form distorted BrSr2Tl2 trigonal pyramids that share corners with six BrSr3Tl2 square pyramids, corners with six BrSr2Tl2 trigonal pyramids, edges with three BrSr3Tl2 square pyramids, and an edgeedge with one BrSr2Tl2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded to three Sr2+ and two equivalent Tl1+ atoms to form distorted BrSr3Tl2 square pyramids that share corners with eight BrSr3Tl2 square pyramids, corners with four BrSr2Tl2 trigonal pyramids, an edgeedge with one BrSr3Tl2 square pyramid, edges with four BrSr4 trigonal pyramids, and a faceface with one BrSr3Tl2 square pyramid. In the fourth Br1- site, Br1- is bonded to three Sr2+ and two equivalent Tl1+ atoms to form distorted BrSr3Tl2 square pyramids that share corners with four equivalent BrSr3Tl2 square pyramids, corners with eight BrSr2Tl2 trigonal pyramids, edges with three BrSr3Tl2 square pyramids, edges with two BrSr2Tl2 trigonal pyramids, and a faceface with one BrSr3Tl2 square pyramid. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 trigonal pyramids that share corners with six BrSr3Tl2 square pyramids, corners with six BrSr2Tl2 trigonal pyramids, edges with three BrSr3Tl2 square pyramids, and an edgeedge with one BrSr4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgBr3 by Materials Project

HgBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two HgBr3 ribbons oriented in the (0, 0, 1) direction. Hg is bonded to six equivalent Br atoms to form distorted face-sharing HgBr6 pentagonal pyramids. All Hg–Br bond lengths are 2.86 Å. Br is bonded in an L-shaped geometry to two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KCeBr6 by Materials Project

Cs2KCeBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent CeBr6 octahedra. All Cs–Br bond lengths are 4.30 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. Ce3+ is bonded to six equivalent Br1- atoms to form CeBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.90 Å. Br1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Ce3+ atom.

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Materials Data on Cs2ZnBr4 by Materials Project

Cs2ZnBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.81–4.09 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 3.62–4.13 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.43–2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na3ErBr6 by Materials Project

Na3ErBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent ErBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Na–Br bond distances ranging from 2.92–3.10 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.67 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Er–Br bond distances ranging from 2.77–2.80 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Er trigonal pyramids. In the second Br1- site, Br1- is bonded to three Na1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Er trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbNd2Br5 by Materials Project

RbNd2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.30–3.96 Å. There are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.97–3.64 Å. In the second Nd2+ site, Nd2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Nd–Br bond distances ranging from 3.01–3.46 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Nd2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Nd2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Nd2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Nd2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Nd2+ atoms.

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