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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↗
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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↗
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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↗
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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LaBr6 by Materials Project

Rb3LaBr6 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 3.35–4.04 Å. In the second 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 3.55–4.08 Å. In the third 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 3.49–4.00 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 2.93–2.99 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 2.92–2.97 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KTlBr3 by Materials Project

KTlBr3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one TlBr3 framework. In the TlBr3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.07 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.80 Å. Br is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3BrF12 by Materials Project

Rb3BrF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to two equivalent Br and eight F atoms. Both Rb–Br bond lengths are 3.76 Å. There are four shorter (2.96 Å) and four longer (3.21 Å) Rb–F bond lengths. In the second Rb site, Rb is bonded to two equivalent Br and six F atoms to form distorted corner-sharing RbBr2F6 hexagonal bipyramids. Both Rb–Br bond lengths are 3.43 Å. There are a spread of Rb–F bond distances ranging from 2.69–2.94 Å. Br is bonded to six Rb atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Rb and one F atom. The F–F bond length is 1.43 Å. In the second F site, F is bonded in a 2-coordinate geometry to two Rb and one F atom. The F–F bond length is 1.90 Å. In the third F site, F is bonded in a 3-coordinate geometry to two Rb and two F atoms. The F–F bond length is 1.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag10Te4BrCl by Materials Project

Ag10Te4BrCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, one Br1-, and one Cl1- atom. The Ag–Ag bond length is 2.99 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. The Ag–Br bond length is 3.07 Å. The Ag–Cl bond length is 2.72 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.34 Å. The Ag–Cl bond length is 2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, one Br1-, and one Cl1- atom. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.79 Å) and one longer (2.85 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.82 Å. The Ag–Cl bond length is 3.05 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.38 Å. The Ag–Br bond length is 2.91 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.08 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. There are one shorter (3.02 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.90 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four Te2- atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.85–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.93 Å. The Ag–Cl bond length is 3.04 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.93 Å. The Ag–Br bond length is 3.05 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.86–3.01 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La3Te4Br by Materials Project

La3Te4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Te2- and one Br1- atom. There are a spread of La–Te bond distances ranging from 3.32–3.41 Å. The La–Br bond length is 3.14 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Te2- and one Br1- atom. There are a spread of La–Te bond distances ranging from 3.31–3.37 Å. The La–Br bond length is 3.16 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Br1- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.40 Å. Both La–Br bond lengths are 3.08 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Br1- atoms. Both Te–Br bond lengths are 3.65 Å. In the second Te2- site, Te2- is bonded to five La3+ atoms to form distorted edge-sharing TeLa5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Br1- atoms. Both Te–Br bond lengths are 3.66 Å. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five La3+ atoms. Br1- is bonded in a 4-coordinate geometry to four La3+ and four Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10P6BrO24F by Materials Project

Sr10P6O24BrF crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.62 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.88 Å. The Sr–Br bond length is 2.97 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2-, one Br1-, and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.57–2.95 Å. The Sr–Br bond length is 3.46 Å. The Sr–F bond length is 2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.41 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.24 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. Br1- is bonded in a 3-coordinate geometry to six Sr2+, six O2-, and one F1- atom. The Br–F bond length is 3.13 Å. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ and one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BrO)2 by Materials Project

Ba(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to four equivalent O and six equivalent Br atoms. There are two shorter (2.80 Å) and two longer (2.87 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.37–3.48 Å. O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Br atoms. Both O–Br bond lengths are 2.62 Å. Br is bonded in a 1-coordinate geometry to three equivalent Ba and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2(InBr3)3 by Materials Project

Ti2(InBr3)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Ti2(InBr3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.64 Å. In the second Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.53–2.63 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.21 Å) and two longer (3.23 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.40 Å) and two longer (3.41 Å) In–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2BrO3 by Materials Project

Cu2O3Br crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2O3Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O and two equivalent Br atoms. There is two shorter (1.83 Å) and two longer (1.89 Å) Cu–O bond length. Both Cu–Br bond lengths are 2.85 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to five O and one Br atom. There are a spread of Cu–O bond distances ranging from 1.90–2.34 Å. The Cu–Br bond length is 2.73 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Br is bonded in a 1-coordinate geometry to three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12I21Br by Materials Project

Nb12I21Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.91 Å. The Nb–Br bond length is 2.89 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.96 Å. In the third Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–3.04 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–3.04 Å. In the seventh Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.98 Å. In the eighth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.90 Å. The Nb–Br bond length is 2.92 Å. In the ninth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. In the tenth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. In the eleventh Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the twelfth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.01 Å. There are twenty-one inequivalent I sites. In the first I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the second I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twelfth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventeenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the nineteenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twentieth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twenty-first I site, I is bonded in a bent 150 degrees geometry to two Nb atoms. Br is bonded in a bent 150 degrees geometry to two Nb atoms.

36 MATERIALS SCIENCE↗