Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Br”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on V3Br by Materials Project

V3Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Br atoms to form distorted VV8Br4 cuboctahedra that share corners with twelve equivalent VV8Br4 cuboctahedra, edges with eight equivalent VV8Br4 cuboctahedra, edges with eight equivalent BrV12 cuboctahedra, faces with four equivalent BrV12 cuboctahedra, and faces with ten equivalent VV8Br4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.89 Å) V–V bond lengths. All V–Br bond lengths are 2.89 Å. In the second V site, V is bonded in a square co-planar geometry to eight equivalent V and four equivalent Br atoms. All V–Br bond lengths are 2.51 Å. Br is bonded to twelve V atoms to form distorted BrV12 cuboctahedra that share corners with four equivalent BrV12 cuboctahedra, edges with eight equivalent BrV12 cuboctahedra, edges with sixteen equivalent VV8Br4 cuboctahedra, faces with four equivalent BrV12 cuboctahedra, and faces with eight equivalent VV8Br4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi10Te2Br4O17 by Materials Project

Bi10Te2O17Br4 crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two Bi10Te2O17Br4 sheets oriented in the (0, 0, 1) direction. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.83 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. All Bi–O bond lengths are 2.25 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Br bond lengths are 3.40 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–Br bond lengths are 3.50 Å. In the fifth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–Br bond lengths are 3.40 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–Br bond lengths are 3.39 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Te–O bond lengths. All Te–Br bond lengths are 3.51 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.19 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Bi3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Bi3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to four equivalent Bi3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Bi3+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHgSBr by Materials Project

CuHgSBr crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.44 Å) and one longer (3.15 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.45 Å) and one longer (3.07 Å) Cu–Br bond lengths. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and four Br1- atoms. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.18 Å) and two longer (3.62 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 13°. Both Hg–S bond lengths are 2.44 Å. All Hg–Br bond lengths are 3.28 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 13°. Both Hg–S bond lengths are 2.45 Å. All Hg–Br bond lengths are 3.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to two Cu1+ and six Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Br5O16 by Materials Project

Bi12O16Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.30 Å. There are two shorter (3.45 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.77 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.31 Å. There are two shorter (3.40 Å) and two longer (3.55 Å) Bi–Br bond lengths. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.36 Å. Both Bi–Br bond lengths are 3.30 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Bi–O bond lengths. Both Bi–Br bond lengths are 3.31 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.08+ and one Br1- atom. The O–Br bond length is 3.23 Å. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Bi+3.08+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Bi+3.08+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+3.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Br by Materials Project

Mn3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Br atoms to form distorted MnMn8Br4 cuboctahedra that share corners with twelve equivalent MnMn8Br4 cuboctahedra, edges with eight equivalent MnMn8Br4 cuboctahedra, edges with eight equivalent BrMn12 cuboctahedra, faces with four equivalent BrMn12 cuboctahedra, and faces with ten equivalent MnMn8Br4 cuboctahedra. There are four shorter (2.79 Å) and four longer (2.96 Å) Mn–Mn bond lengths. All Mn–Br bond lengths are 2.96 Å. In the second Mn site, Mn is bonded in a square co-planar geometry to eight equivalent Mn and four equivalent Br atoms. All Mn–Br bond lengths are 2.79 Å. Br is bonded to twelve Mn atoms to form BrMn12 cuboctahedra that share corners with four equivalent BrMn12 cuboctahedra, edges with eight equivalent BrMn12 cuboctahedra, edges with sixteen equivalent MnMn8Br4 cuboctahedra, faces with four equivalent BrMn12 cuboctahedra, and faces with eight equivalent MnMn8Br4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Br3Cl by Materials Project

Cu4Br3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the second Cu1+ site, Cu1+ is bonded to five Br1- and one Cl1- atom to form CuBr5Cl octahedra that share corners with six equivalent CuBr5Cl octahedra and edges with twelve CuBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.66 Å) and one longer (2.70 Å) Cu–Br bond lengths. The Cu–Cl bond length is 2.62 Å. In the third Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with four ClCu6 octahedra, and edges with eight BrCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with two equivalent ClCu6 octahedra, corners with four equivalent BrCu6 octahedra, edges with four equivalent ClCu6 octahedra, and edges with eight equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Cu bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBrO by Materials Project

CdOBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Br atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.30 Å. There are two shorter (2.92 Å) and one longer (3.02 Å) Cd–Br bond lengths. O is bonded to three equivalent Cd and one Br atom to form a mixture of distorted corner and edge-sharing OCd3Br tetrahedra. The O–Br bond length is 2.51 Å. Br is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Nb6SBr17 by Materials Project

Cs3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.56–4.34 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–3.98 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 41–49°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.92 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 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.61–2.78 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 2.40 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 3-coordinate geometry to two equivalent Cs1+ and one Nb+2.67+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb+2.67+ atom. In the eighth 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 ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗