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DOE OSTI2020

Materials Data on Ta2Se8Br by Materials Project

Ta2Se8Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.57–2.80 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to seven Se1- and one Br1- atom to form distorted face-sharing TaSe7Br hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.74 Å. The Ta–Br bond length is 2.66 Å. In the third Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.77 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.74 Å. There are sixteen inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the fourth Se1- site, Se1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.40 Å. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the eighth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.16 Å. In the ninth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the tenth Se1- site, Se1- is bonded in a 3-coordinate geometry to two Ta+4.50+ and one Br1- atom. The Se–Br bond length is 3.12 Å. In the eleventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Se bond length is 2.41 Å. The Se–Br bond length is 3.10 Å. In the twelfth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the thirteenth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.13 Å. In the fourteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. In the fifteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the sixteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Se1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb6SBr17 by Materials Project

K3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.31–4.00 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.47–3.93 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.73 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Nb+2.67+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Sb10(Br4O9)2 by Materials Project

Fe7Sb10(O9Br4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe7Sb10(O9Br4)2 sheet oriented in the (1, 0, 1) direction. there are four inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded in a distorted octahedral geometry to three O2- and three Br1- atoms. There are two shorter (2.13 Å) and one longer (2.24 Å) Fe–O bond lengths. There are a spread of Fe–Br bond distances ranging from 2.65–2.87 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. There are one shorter (2.67 Å) and one longer (3.10 Å) Fe–Br bond lengths. In the third Fe+2.86+ site, Fe+2.86+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. There are one shorter (2.87 Å) and one longer (2.92 Å) Fe–Br bond lengths. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.75 Å) and two longer (2.92 Å) Fe–Br bond lengths. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.20 Å. In the third Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. The Sb–Br bond length is 3.15 Å. In the fourth Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.25 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of corner and edge-sharing OFe3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two equivalent Sb+2.40+ atoms. In the third O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of corner and edge-sharing OFe3Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe+2.86+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Fe+2.86+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Fe+2.86+ and one Sb+2.40+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Fe+2.86+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi2Br9 by Materials Project

Rb3Bi2Br9 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 3.55–4.03 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 3.55–4.03 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 3.55–4.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.06 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted tetrahedral geometry to two Rb1+ and two Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb12BrCl7O8 by Materials Project

Pb12O8BrCl7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, one Br1-, and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. The Pb–Br bond length is 3.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 3.00–3.33 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, two equivalent Br1-, and two Cl1- atoms. Both Pb–O bond lengths are 2.31 Å. Both Pb–Br bond lengths are 3.37 Å. There are one shorter (3.02 Å) and one longer (3.20 Å) Pb–Cl bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 3.00–3.32 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2-, one Br1-, and three Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. The Pb–Br bond length is 3.12 Å. There are one shorter (3.13 Å) and two longer (3.63 Å) Pb–Cl bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.94–3.61 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.61 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.61 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.44 Å) and one longer (3.45 Å) Pb–Cl bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2-, one Br1-, and two equivalent Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. The Pb–Br bond length is 3.49 Å. Both Pb–Cl bond lengths are 3.44 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.43 Å) and one longer (3.45 Å) Pb–Cl bond lengths. In the twelfth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.43 Å) and one longer (3.44 Å) Pb–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five Pb2+ and one Cl1- atom. The Br–Cl bond length is 3.81 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to seven Pb2+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc4Br7O by Materials Project

Tc4OBr7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Tc4OBr7 clusters. there are four inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.55–2.80 Å. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.58 Å. In the third Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Tc–Br bond lengths. In the fourth Tc+2.25+ site, Tc+2.25+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.90 Å. O2- is bonded in a distorted single-bond geometry to one Br1- atom. The O–Br bond length is 1.74 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Tc+2.25+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to one Tc+2.25+ and one O2- atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tc+2.25+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2Br7N3 by Materials Project

Ge2N3Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Ge–Br bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Ge–Br bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of N–Br bond distances ranging from 3.55–3.83 Å. In the second N+0.33- site, N+0.33- is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of N–Br bond distances ranging from 3.47–3.89 Å. In the third N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of N–Br bond distances ranging from 3.57–3.91 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and two N+0.33- atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and three N+0.33- atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and four N+0.33- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and two N+0.33- atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and three N+0.33- atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and three N+0.33- atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ 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 trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.52–2.60 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.51–2.76 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 24–38°. The Nb–S bond length is 2.29 Å. There are a spread of Nb–Br bond distances ranging from 2.52–2.90 Å. There are two inequivalent Tl1+ sites. In the first 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 3.14–3.98 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 3.21–4.10 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 1-coordinate geometry to one Nb+2.67+ and two Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb+2.67+ and three Tl1+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two Nb+2.67+ and one Tl1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped 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 single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Nb+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ and two 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 Hg3S2BrCl by Materials Project

Hg3S2BrCl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, one Br1-, and two Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–S bond lengths. The Hg–Br bond length is 3.44 Å. There are one shorter (2.81 Å) and one longer (3.06 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, one Br1-, and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. The Hg–Br bond length is 3.33 Å. There are one shorter (2.87 Å) and one longer (3.08 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of edge and corner-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.29 Å) and two longer (3.30 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, one Br1-, and two Cl1- atoms. Both Hg–S bond lengths are 2.44 Å. The Hg–Br bond length is 3.49 Å. There are one shorter (2.85 Å) and one longer (3.29 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of edge and corner-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.27 Å) and two longer (3.33 Å) Hg–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10IBr4N5 by Materials Project

Ba10N5IBr4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ba–N bond distances ranging from 2.81–2.86 Å. The Ba–I bond length is 3.56 Å. Both Ba–Br bond lengths are 3.53 Å. In the second Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.81 Å) and two longer (2.86 Å) Ba–N bond lengths. The Ba–I bond length is 3.56 Å. There are one shorter (3.52 Å) and one longer (3.53 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded to three N3- and three Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Ba–N bond lengths. All Ba–Br bond lengths are 3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded to three N3- and three Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ba–N bond distances ranging from 2.84–2.86 Å. There are two shorter (3.51 Å) and one longer (3.52 Å) Ba–Br bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.82 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–I bond length is 3.56 Å. There are one shorter (3.53 Å) and one longer (3.54 Å) Ba–Br bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the third N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. I1- is bonded in a 12-coordinate geometry to six Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Br7N2O5 by Materials Project

Nb3O5Br7N2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight ammonia molecules and two Nb3O5Br7 sheets oriented in the (1, 0, 0) direction. In each Nb3O5Br7 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.00 Å. There are a spread of Nb–Br bond distances ranging from 2.55–2.89 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Br1- atoms. There are two shorter (1.88 Å) and two longer (2.15 Å) Nb–O bond lengths. Both Nb–Br bond lengths are 2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Br1- atom. The O–Br bond length is 3.62 Å. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ and one Br1- atom. The O–Br bond length is 3.16 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and two equivalent Br1- atoms. Both O–Br bond lengths are 2.96 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to two equivalent Nb5+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pa3Br by Materials Project

Pa3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Br atoms to form a mixture of distorted edge and corner-sharing PaBr4 cuboctahedra. All Pa–Br bond lengths are 3.19 Å. In the second Pa site, Pa is bonded in a distorted square co-planar geometry to four equivalent Br atoms. All Pa–Br bond lengths are 3.21 Å. Br is bonded to twelve Pa atoms to form a mixture of face, edge, and corner-sharing BrPa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6RuBr8 by Materials Project

RuTeTe5Br8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ruthenium molecules, four tellurium molecules, and four Te5Br8 clusters. In each Te5Br8 cluster, there are five inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.16 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.04 Å. In the third Te1+ site, Te1+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–3.05 Å. In the fourth Te1+ site, Te1+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.56–3.34 Å. In the fifth Te1+ site, Te1+ is bonded in a T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–2.78 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Te1+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Te1+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te1+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te1+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH15C5Br3O5 by Materials Project

LaC5H15O5Br3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two LaC5H15O5Br3 ribbons oriented in the (0, 1, 0) direction. La3+ is bonded in a 5-coordinate geometry to five O2- and three Br1- atoms. There are a spread of La–O bond distances ranging from 2.31–2.44 Å. There are a spread of La–Br bond distances ranging from 3.08–3.28 Å. There are five inequivalent C1- sites. In the first C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.38 Å. In the second C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.11 Å. The C–O bond length is 1.38 Å. In the third C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.11 Å. The C–O bond length is 1.38 Å. In the fourth C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. The C–O bond length is 1.37 Å. In the fifth C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of C–H bond distances ranging from 1.10–1.12 Å. The C–O bond length is 1.37 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one C1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one C1-, and one Br1- atom. The O–Br bond length is 2.64 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C1- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one C1-, and one Br1- atom. The O–Br bond length is 2.74 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+ and one Br1- atom. The Br–Br bond length is 2.87 Å. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+, one O2-, and one Br1- atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPdC4Br by Materials Project

RbPdC4Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent Br1- atoms. All Rb–Br bond lengths are 3.72 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing PdC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–C bond lengths are 2.00 Å. Both Pd–Br bond lengths are 2.77 Å. In the second Pd2+ site, Pd2+ is bonded to four equivalent C+0.50- and two Br1- atoms to form corner-sharing PdC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–C bond lengths are 2.01 Å. Both Pd–Br bond lengths are 2.62 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a linear geometry to one Pd2+ and one C+0.50- atom. The C–C bond length is 1.25 Å. In the second C+0.50- site, C+0.50- is bonded in a linear geometry to one Pd2+ and one C+0.50- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two Pd2+ atoms to form a mixture of edge and corner-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two Pd2+ atoms to form a mixture of edge and corner-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Br–Rb bond lengths are 3.72 Å. The Br–Pd bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Influence of Methylammonium Chloride on Wide-Bandgap Halide Perovskites Films for Solar Cells

Wide-bandgap perovskites are of paramount importance as the photoactive layer of the top cell in high-efficiency tandem solar cells. Comparably high Br contents are required to widen the perovskite bandgap. However, the increase in Br content causes heterogeneous halide distribution and photoinstability. Here, in this study, the positive effect of the additive methylammonium chloride (MACl) on the optical and electronic properties of Br-rich perovskite, deposited using N-methyl-2-pyrrolidone (NMP) as co-solvent and the gas quenching method, is investigated. Simultaneous in situ grazing-incidence wide-angle X-ray scattering and photoluminescence spectroscopy are used to track the evolution of the structural and optoelectronic properties of the perovskites with different amounts of Br and MACl during the spin-coating and thermal annealing steps. The formation mechanism is elucidated in the presence of MACl. It is observed that chloride ions inhibit the intermediate phases, favoring the formation of a perovskite phase with higher crystallinity. Nano X-ray fluorescence mapping recognizes Br-richer and poorer nanometric domains, whose average sizes reduce for samples with MACl. In conclusion, it is demonstrated that adding MACl affects the formation of wide-bandgap perovskites via destabilization of the intermediate phases and acts on the homogenization of the halide distribution, leading to improved solar cell performances.

14 SOLAR ENERGY↗
DOE OSTI2021

Texture Formation in Polycrystalline Thin Films of All‐Inorganic Lead Halide Perovskite

Abstract Controlling grain orientations within polycrystalline all‐inorganic halide perovskite solar cells can help increase conversion efficiencies toward their thermodynamic limits; however, the forces governing texture formation are ambiguous. Using synchrotron X‐ray diffraction, mesostructure formation within polycrystalline CsPbI 2.85 Br 0.15 powders as they cool from a high‐temperature cubic perovskite (α‐phase) is reported. Tetragonal distortions (β‐phase) trigger preferential crystallographic alignment within polycrystalline ensembles, a feature that is suggested here to be coordinated across multiple neighboring grains via interfacial forces that select for certain lattice distortions over others. External anisotropy is then imposed on polycrystalline thin films of orthorhombic (γ‐phase) CsPbI 3‐ x Br x perovskite via substrate clamping, revealing two fundamental uniaxial texture formations; i) I‐rich films possess orthorhombic‐like texture (<100> out‐of‐plane; <010> and <001> in‐plane), while ii) Br‐rich films form tetragonal‐like texture (<110> out‐of‐plane; <110> and <001> in‐plane). In contrast to relatively uninfluential factors like the choice of substrate, film thickness, and annealing temperature, Br incorporation modifies the γ‐CsPbI 3− x Br x crystal structure by reducing the orthorhombic lattice distortion (making it more tetragonal‐like) and governs the formation of the different, energetically favored textures within polycrystalline thin films.

Steele, Julian A.↗
DOE OSTI2020

Structural Diversity and Magnetic Properties of Hybrid Ruthenium Halide Perovskites and Related Compounds

Abstract There has been a great deal of recent interest in extended compounds containing Ru 3+ and Ru 4+ in light of their range of unusual physical properties. Many of these properties are displayed in compounds with the perovskite and related structures. Here we report an array of structurally diverse hybrid ruthenium halide perovskites and related compounds: MA 2 Ru X 6 ( X =Cl or Br), MA 2 M RuX 6 ( M =Na, K or Ag; X =Cl or Br) and MA 3 Ru 2 X 9 ( X =Br) based upon the use of methylammonium (MA=CH 3 NH 3 + ) on the perovskite A site. The compounds MA 2 Ru X 6 with Ru 4+ crystallize in the trigonal space group and can be described as vacancy‐ordered double‐perovskites. The ordered compounds MA 2 M Ru X 6 with M + and Ru 3+ crystallize in a structure related to BaNiO 3 with alternating MX 6 and Ru X 6 face‐shared octahedra forming linear chains in the trigonal space group. The compound MA 3 Ru 2 Br 9 crystallizes in the orthorhombic Cmcm space group and displays pairs of face‐sharing octahedra forming isolated Ru 2 Br 9 moieties with very short Ru–Ru contacts of 2.789 Å. The structural details, including the role of hydrogen bonding and dimensionality, as well as the optical and magnetic properties of these compounds are described. The magnetic behavior of all three classes of compounds is influenced by spin–orbit coupling and their temperature‐dependent behavior has been compared with the predictions of the appropriate Kotani models.

Vishnoi, Pratap↗