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DOE OSTI2020

Materials Data on Nd6S4BrN3 by Materials Project

Nd6N3S4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to three equivalent N3-, three S2-, and one Br1- atom. There are one shorter (2.35 Å) and two longer (2.42 Å) Nd–N bond lengths. There are two shorter (2.99 Å) and one longer (3.18 Å) Nd–S bond lengths. The Nd–Br bond length is 3.22 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Nd–N bond lengths are 2.39 Å. There are a spread of Nd–S bond distances ranging from 2.79–3.32 Å. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four S2-, and one Br1- atom. The Nd–N bond length is 2.21 Å. There are two shorter (2.86 Å) and two longer (2.94 Å) Nd–S bond lengths. The Nd–Br bond length is 3.15 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Br1- atoms. Both Nd–N bond lengths are 2.37 Å. There are one shorter (3.03 Å) and two longer (3.05 Å) Nd–S bond lengths. Both Nd–Br bond lengths are 3.13 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Nd–N bond lengths. There are two shorter (2.92 Å) and two longer (2.95 Å) Nd–S bond lengths. In the sixth Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two N3-, four S2-, and one Br1- atom. There are one shorter (2.37 Å) and one longer (2.45 Å) Nd–N bond lengths. There are two shorter (2.82 Å) and two longer (3.02 Å) Nd–S bond lengths. The Nd–Br bond length is 3.53 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with eight SNd6 octahedra, corners with two equivalent NNd4 tetrahedra, an edgeedge with one SNd6 octahedra, an edgeedge with one NNd4 tetrahedra, and edges with two equivalent SNd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–69°. In the second N3- site, N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share a cornercorner with one SNd6 octahedra, corners with two equivalent NNd4 tetrahedra, corners with four equivalent SNd5 trigonal bipyramids, edges with two equivalent SNd6 octahedra, edges with two equivalent NNd4 tetrahedra, and an edgeedge with one SNd5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the third N3- site, N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with two equivalent NNd4 tetrahedra, corners with two equivalent SNd5 trigonal bipyramids, edges with four equivalent SNd6 octahedra, and an edgeedge with one NNd4 tetrahedra. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nd3+ atoms to form distorted SNd6 octahedra that share corners with two equivalent SNd6 octahedra, corners with four equivalent NNd4 tetrahedra, corners with two equivalent SNd5 trigonal bipyramids, edges with two equivalent SNd6 octahedra, edges with four equivalent NNd4 tetrahedra, and an edgeedge with one SNd5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the second S2- site, S2- is bonded to six Nd3+ atoms to form distorted SNd6 octahedra that share corners with five NNd4 tetrahedra, a cornercorner with one SNd5 trigonal bipyramid, edges with four equivalent SNd6 octahedra, edges with three NNd4 tetrahedra, and edges with two equivalent SNd5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with three SNd6 octahedra, corners with six NNd4 tetrahedra, edges with three SNd6 octahedra, edges with three NNd4 tetrahedra, and edges with two equivalent SNd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–39°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. Br1- is bonded in a 4-coordinate geometry to five Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb2BrO3 by Materials Project

CuSb2O3Br crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CuSb2O3Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.20 Å. There are two shorter (2.44 Å) and one longer (2.47 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.20 Å. There are two shorter (2.44 Å) and one longer (2.48 Å) Cu–Br bond lengths. In the third Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.10 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.50 Å. In the fourth Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.09 Å. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Br bond lengths. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.03 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.04 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.03 Å) Sb–O bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu1+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the third Br1- site, Br1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the fourth Br1- site, Br1- is bonded in a trigonal planar geometry to three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CuTe5Br2O13 by Materials Project

Dy2CuTe5O13Br2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.59 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.55 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.41 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.35 Å. The Te–Br bond length is 3.16 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.64 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.97 Å. There are a spread of Te–Br bond distances ranging from 3.25–3.48 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There is two shorter (1.91 Å) and one longer (1.98 Å) Te–O bond length. There are one shorter (3.14 Å) and one longer (3.24 Å) Te–Br bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, one Cu2+, and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, two Te4+, and one Br1- atom. The O–Br bond length is 3.38 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Cu2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Cu2+, and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to three Te4+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te4+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC4(BrF3)2 by Materials Project

C4Te(BrF3)2 is Hg_xSn structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C4Te(BrF3)2 cluster. there are eight inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.33 Å. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. Both C–F bond lengths are 1.33 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.35 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–F bond length. In the fifth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–F bond length. In the sixth C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.36 Å. In the seventh C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.15 Å. The C–F bond length is 1.35 Å. In the eighth C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.35 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two C+2.50+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.66–3.49 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two C+2.50+ and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.62–3.26 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Te2- and three F1- atoms. There are a spread of Br–F bond distances ranging from 3.35–3.47 Å. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te2- atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te2- atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te2- and four F1- atoms. There are a spread of Br–F bond distances ranging from 3.34–3.56 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and two Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6S4BrN3 by Materials Project

La6N3S4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent N3-, three S2-, and one Br1- atom. There are one shorter (2.40 Å) and two longer (2.49 Å) La–N bond lengths. There are two shorter (3.04 Å) and one longer (3.19 Å) La–S bond lengths. The La–Br bond length is 3.26 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3-, four S2-, and one Br1- atom. There are one shorter (2.41 Å) and one longer (2.50 Å) La–N bond lengths. There are two shorter (2.87 Å) and two longer (3.06 Å) La–S bond lengths. The La–Br bond length is 3.54 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3-, four S2-, and one Br1- atom. The La–N bond length is 2.21 Å. There are two shorter (2.93 Å) and two longer (3.00 Å) La–S bond lengths. The La–Br bond length is 3.18 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Br1- atoms. Both La–N bond lengths are 2.42 Å. There are a spread of La–S bond distances ranging from 3.09–3.12 Å. Both La–Br bond lengths are 3.19 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both La–N bond lengths are 2.45 Å. There are a spread of La–S bond distances ranging from 2.83–3.34 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) La–N bond lengths. There are two shorter (2.97 Å) and two longer (3.01 Å) La–S bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, edges with two equivalent NLa4 tetrahedra, and an edgeedge with one SLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, edges with four equivalent SLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with eight SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, an edgeedge with one SLa6 octahedra, an edgeedge with one NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–68°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three SLa6 octahedra, corners with six NLa4 tetrahedra, edges with three SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–38°. In the third S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with two equivalent SLa6 octahedra, corners with four equivalent NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, edges with four equivalent NLa4 tetrahedra, and an edgeedge with one SLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the fourth S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with five NLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, edges with four equivalent SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. Br1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPb8Br9O4 by Materials Project

TlPb8O4Br9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.54 Å) and four longer (3.56 Å) Tl–Br bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Pb–O bond length is 2.31 Å. There are a spread of Pb–Br bond distances ranging from 2.93–3.60 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.40 Å. There are a spread of Pb–Br bond distances ranging from 3.34–3.53 Å. O2- is bonded to four Pb2+ and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing OPb4Br tetrahedra. The O–Br bond length is 3.46 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Tl1+ and four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Tl1+ and three Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to eight Pb2+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5B3BrO9 by Materials Project

Sr5B3O9Br crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.90 Å. Both Sr–Br bond lengths are 3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.14 Å. There are one shorter (3.00 Å) and one longer (3.34 Å) Sr–Br bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.88 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.83 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+, one B3+, and one Br1- atom. The O–Br bond length is 3.31 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one B3+, and two equivalent Br1- atoms. There are one shorter (3.28 Å) and one longer (3.37 Å) O–Br bond lengths. Br1- is bonded in a 2-coordinate geometry to six Sr2+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbHg6As4Br7 by Materials Project

YbHg6As4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Br1- atoms to form YbBr6 octahedra that share corners with six equivalent BrHg6Br6 cuboctahedra. All Yb–Br bond lengths are 2.87 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+1.75- and five Br1- atoms. Both Hg–As bond lengths are 2.62 Å. There are a spread of Hg–Br bond distances ranging from 3.18–3.60 Å. There are two inequivalent As+1.75- sites. In the first As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent AsHg3As tetrahedra and a faceface with one BrHg6Br6 cuboctahedra. The As–As bond length is 2.48 Å. In the second As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent BrHg6Br6 cuboctahedra and corners with three equivalent AsHg3As tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Yb2+, four equivalent Hg2+, and one Br1- atom. The Br–Br bond length is 3.69 Å. In the second Br1- site, Br1- is bonded to six equivalent Hg2+ and six equivalent Br1- atoms to form distorted BrHg6Br6 cuboctahedra that share corners with six equivalent YbBr6 octahedra, corners with six equivalent AsHg3As tetrahedra, and faces with two equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 30°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTiBr3 by Materials Project

KTiBr3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.88 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are three shorter (2.64 Å) and three longer (2.73 Å) Ti–Br bond lengths. In the second Ti2+ site, Ti2+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are three shorter (2.65 Å) and three longer (2.74 Å) Ti–Br bond lengths. In the third Ti2+ site, Ti2+ is bonded to six equivalent Br1- atoms to form face-sharing TiBr6 octahedra. All Ti–Br bond lengths are 2.67 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Ti2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Ti2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se10Br3 by Materials Project

Nb3Se10Br3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Br3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.58–2.74 Å. Both Nb–Br bond lengths are 2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.72 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.73 Å) and one longer (2.74 Å) Nb–Br bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4C4Br3 by Materials Project

Ce4C4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.70 Å. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to three C+2.50- and four Br1- atoms to form distorted edge-sharing CeC3Br4 pentagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.30–2.62 Å. There are a spread of Ce–Br bond distances ranging from 2.90–3.28 Å. In the third Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.40–2.69 Å. There are a spread of Ce–Br bond distances ranging from 3.04–3.19 Å. In the fourth Ce+3.25+ site, Ce+3.25+ is bonded in a 1-coordinate geometry to seven C+2.50- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.33–3.04 Å. There are one shorter (3.04 Å) and one longer (3.33 Å) Ce–Br bond lengths. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.38 Å. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.25+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlGaBr4 by Materials Project

TlGaBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.51–3.91 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.40–3.71 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.36 Å) and three longer (2.37 Å) Ga–Br bond lengths. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.36–2.39 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Tl1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tl1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Ga3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Ga3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Ga3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Ga3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Te2Br7 by Materials Project

Ga2Te2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ga2Te2Br7 clusters. there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Br1- atoms to form corner-sharing GaBr4 tetrahedra. There are a spread of Ga–Br bond distances ranging from 2.32–2.49 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Br1- atoms to form corner-sharing GaBr4 tetrahedra. There are a spread of Ga–Br bond distances ranging from 2.31–2.51 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.36 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Ga+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Sb11Br4 by Materials Project

La7Sb11Br4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six Sb+1.55- and three Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.37–3.50 Å. There are two shorter (3.03 Å) and one longer (3.50 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.55- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.48 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four Sb+1.55- and four Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.41 Å. There are two shorter (3.02 Å) and two longer (3.06 Å) La–Br bond lengths. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.55- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.44 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to six Sb+1.55- and three Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.33–3.44 Å. There are one shorter (3.12 Å) and two longer (3.22 Å) La–Br bond lengths. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to six Sb+1.55- and three Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.47 Å. There are one shorter (3.10 Å) and two longer (3.22 Å) La–Br bond lengths. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.55- atoms. There are a spread of La–Sb bond distances ranging from 3.30–3.44 Å. There are eleven inequivalent Sb+1.55- sites. In the first Sb+1.55- site, Sb+1.55- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the third Sb+1.55- site, Sb+1.55- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the fourth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. There are two shorter (3.04 Å) and two longer (3.21 Å) Sb–Sb bond lengths. In the fifth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.23 Å. In the sixth Sb+1.55- site, Sb+1.55- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.55- atoms. In the seventh Sb+1.55- site, Sb+1.55- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.19 Å. In the eighth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.07 Å. In the ninth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. In the tenth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. There are two shorter (3.03 Å) and two longer (3.21 Å) Sb–Sb bond lengths. In the eleventh Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3PbBr5 by Materials Project

Tl3PbBr5 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven Br1- atoms to form distorted TlBr7 pentagonal bipyramids that share a cornercorner with one PbBr7 pentagonal bipyramid, edges with two equivalent PbBr7 pentagonal bipyramids, a faceface with one PbBr7 pentagonal bipyramid, and faces with two equivalent TlBr7 pentagonal bipyramids. There are a spread of Tl–Br bond distances ranging from 3.17–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.25–3.87 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.30–4.08 Å. Pb2+ is bonded to seven Br1- atoms to form distorted PbBr7 pentagonal bipyramids that share a cornercorner with one TlBr7 pentagonal bipyramid, edges with two equivalent TlBr7 pentagonal bipyramids, a faceface with one TlBr7 pentagonal bipyramid, and faces with two equivalent PbBr7 pentagonal bipyramids. There are a spread of Pb–Br bond distances ranging from 2.91–3.49 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with three equivalent BrTl4Pb2 octahedra, corners with four equivalent BrTl5 trigonal bipyramids, edges with two equivalent BrTl5Pb pentagonal pyramids, edges with two equivalent BrTl5 trigonal bipyramids, and faces with two equivalent BrTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. In the fourth Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form BrTl4Pb2 octahedra that share corners with four equivalent BrTl4Pb2 octahedra, corners with three equivalent BrTl5Pb pentagonal pyramids, corners with two equivalent BrTl5 trigonal bipyramids, an edgeedge with one BrTl5 trigonal bipyramid, faces with two equivalent BrTl5Pb pentagonal pyramids, and a faceface with one BrTl5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–43°. In the fifth Br1- site, Br1- is bonded to five Tl1+ atoms to form distorted BrTl5 trigonal bipyramids that share corners with two equivalent BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl4Pb2 octahedra, edges with two equivalent BrTl5Pb pentagonal pyramids, edges with two equivalent BrTl5 trigonal bipyramids, and a faceface with one BrTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 38–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Hg7(P4Br3)2 by Materials Project

Ag2Hg7(P4Br3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent P1- and four Br1- atoms to form AgP2Br4 octahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two equivalent HgP2Br4 octahedra, corners with two equivalent PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Ag–P bond lengths are 2.63 Å. There are two shorter (2.98 Å) and two longer (3.09 Å) Ag–Br bond lengths. There are three inequivalent Hg+1.71+ sites. In the first Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and four Br1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.19–3.67 Å. In the second Hg+1.71+ site, Hg+1.71+ is bonded in a 5-coordinate geometry to two P1- and three Br1- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Hg–P bond lengths. There are one shorter (3.07 Å) and two longer (3.40 Å) Hg–Br bond lengths. In the third Hg+1.71+ site, Hg+1.71+ is bonded to two equivalent P1- and four equivalent Br1- atoms to form HgP2Br4 octahedra that share corners with four equivalent AgP2Br4 octahedra and corners with four equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Hg–P bond lengths are 2.59 Å. All Hg–Br bond lengths are 3.15 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg+1.71+, and two P1- atoms to form PAgHgP2 trigonal pyramids that share a cornercorner with one AgP2Br4 octahedra, a cornercorner with one HgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two Hg+1.71+ and two equivalent P1- atoms to form distorted PHg2P2 tetrahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the third P1- site, P1- is bonded to three Hg+1.71+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one PHg2P2 tetrahedra and corners with two equivalent PAgHgP2 trigonal pyramids. The P–P bond length is 2.17 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ag1+ and four Hg+1.71+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ and five Hg+1.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg3Sb2Br3 by Materials Project

Hg3TlSb2Br3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and three Br1- atoms to form distorted HgSb2Br3 trigonal bipyramids that share corners with two equivalent TlBr6 octahedra, corners with four equivalent HgSb2Br4 octahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with two equivalent HgSb2Br3 trigonal bipyramids, and edges with two equivalent TlBr6 octahedra. The corner-sharing octahedra tilt angles range from 66–99°. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (2.92 Å) and two longer (3.46 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Sb2- and two Br1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (2.92 Å) and one longer (2.93 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four Br1- atoms to form HgSb2Br4 octahedra that share corners with four equivalent HgSb2Br4 octahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with four equivalent HgSb2Br3 trigonal bipyramids, and edges with four equivalent TlBr6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. Both Hg–Sb bond lengths are 2.75 Å. All Hg–Br bond lengths are 3.45 Å. Tl1+ is bonded to six Br1- atoms to form distorted TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra, corners with two equivalent HgSb2Br3 trigonal bipyramids, edges with four equivalent HgSb2Br4 octahedra, and edges with two equivalent HgSb2Br3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Tl–Br bond distances ranging from 3.19–3.66 Å. Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2Br4 octahedra, corners with six BrTl2Hg3 square pyramids, corners with three equivalent SbHg3Sb tetrahedra, a cornercorner with one HgSb2Br3 trigonal bipyramid, and corners with three equivalent BrTl2Hg3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. The Sb–Sb bond length is 2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 square pyramids that share corners with six BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, corners with three equivalent BrTl2Hg3 trigonal bipyramids, edges with two equivalent BrTl2Hg3 square pyramids, and an edgeedge with one BrTl2Hg3 trigonal bipyramid. In the second Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 trigonal bipyramids that share corners with three equivalent BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, corners with four equivalent BrTl2Hg3 trigonal bipyramids, and edges with five BrTl2Hg3 square pyramids. In the third Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 square pyramids that share corners with six BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, edges with two equivalent BrTl2Hg3 square pyramids, and edges with four equivalent BrTl2Hg3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb3SBr7 by Materials Project

CsNb3SBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with four equivalent CsBr12 cuboctahedra, corners with seven NbS2Br4 octahedra, an edgeedge with one NbSBr5 octahedra, faces with two equivalent CsBr12 cuboctahedra, and faces with four NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Cs–Br bond distances ranging from 3.62–4.18 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to two equivalent S2- and four Br1- atoms to form NbS2Br4 octahedra that share corners with five equivalent CsBr12 cuboctahedra, corners with three NbSBr5 octahedra, edges with three NbSBr5 octahedra, and a faceface with one NbS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are one shorter (2.47 Å) and one longer (2.68 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.61–2.80 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to two equivalent S2- and four Br1- atoms to form NbS2Br4 octahedra that share corners with two equivalent CsBr12 cuboctahedra, corners with three NbSBr5 octahedra, edges with three NbSBr5 octahedra, a faceface with one CsBr12 cuboctahedra, and a faceface with one NbS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are one shorter (2.48 Å) and one longer (2.67 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.61–2.80 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form NbSBr5 octahedra that share corners with four NbSBr5 octahedra, an edgeedge with one CsBr12 cuboctahedra, edges with two NbS2Br4 octahedra, and faces with three equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–59°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. S2- is bonded in a 5-coordinate geometry to five Nb+2.67+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb+2.67+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms.

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