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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2TlAuBr6 by Materials Project

Cs2AuTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.01 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.74 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.93 Å. Br1- is bonded to four equivalent Cs1+, one Au3+, and one Tl1+ atom to form a mixture of distorted face, edge, and corner-sharing BrCs4TlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Te7Br2O17 by Materials Project

Ce2Te7O17Br2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ce4+ is bonded to eight O2- atoms to form distorted edge-sharing CeO8 hexagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.16–2.59 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.30 Å. There are one shorter (3.37 Å) and one longer (3.52 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.13 Å) Te–O bond lengths. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.26 Å. There are one shorter (3.41 Å) and one longer (3.47 Å) Te–Br bond lengths. In the fourth 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 1.88–2.45 Å. The Te–Br bond length is 3.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. Br1- is bonded in a 5-coordinate geometry to five Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg6Se4Br5 by Materials Project

Hg6TlSe4Br5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form a mixture of distorted edge, face, and corner-sharing HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–Se bond lengths. There are a spread of Hg–Br bond distances ranging from 3.16–3.60 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two Br1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are one shorter (2.88 Å) and one longer (3.22 Å) Hg–Br bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.55 Å) and four longer (3.74 Å) Tl–Br bond lengths. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2GaHgBr6 by Materials Project

Rb2HgGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Rb–Br bond lengths are 3.92 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.92 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.63 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Hg1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2AgAsBr6 by Materials Project

K2AgAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All K–Br bond lengths are 3.87 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.80 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.67 Å. Br1- is bonded to four equivalent K1+, one Ag1+, and one As3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4AgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBr by Materials Project

BrU is alpha-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six equivalent Br atoms. All U–Br bond lengths are 3.07 Å. Br is bonded in a 6-coordinate geometry to six equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2GaAgBr6 by Materials Project

K2AgGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 3.83 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.82 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.59 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaInBr6 by Materials Project

K2NaInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.96 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.90 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.70 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTb(NbBr3)6 by Materials Project

CsTb(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.09 Å) and six longer (4.19 Å) Cs–Br bond lengths. Tb3+ is bonded to six equivalent Br1- atoms to form TbBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tb–Br bond lengths are 2.87 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TbBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–3.00 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Tb3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4BrCl3O4 by Materials Project

La4O4BrCl3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.39 Å. The La–Br bond length is 3.32 Å. All La–Cl bond lengths are 3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.40 Å. There are four shorter (3.23 Å) and one longer (3.29 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.28 Å. The La–Cl bond length is 3.41 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.39 Å. There are four shorter (3.24 Å) and one longer (3.31 Å) La–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiW2(Br4O)2 by Materials Project

W2Bi(OBr4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Bi(OBr4)2 sheet oriented in the (0, 1, 1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. Both W–O bond lengths are 1.89 Å. There are a spread of W–Br bond distances ranging from 2.54–2.74 Å. In the second W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are one shorter (2.01 Å) and one longer (2.02 Å) W–O bond lengths. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.63–3.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one W+4.50+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one W+4.50+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5BrO12 by Materials Project

Pb5(PO4)3Br crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.18 Å. There are one shorter (3.18 Å) and one longer (3.26 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.40 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.38 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. Br1- is bonded to six equivalent Pb2+ and six O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSm(NbBr3)6 by Materials Project

CsSm(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.15 Å) and six longer (4.24 Å) Cs–Br bond lengths. Sm2+ is bonded to six equivalent Br1- atoms to form SmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Sm–Br bond lengths are 2.89 Å. Nb+2.50+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one SmBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–Br bond distances ranging from 2.60–2.99 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Sm2+, and one Nb+2.50+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Sb3P3(BrO6)3 by Materials Project

Fe7Sb3P3(O6Br)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 octahedra that share corners with three PO4 tetrahedra and edges with three FeBrO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.28 Å. The Fe–Br bond length is 2.62 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 octahedra that share corners with three equivalent PO4 tetrahedra and edges with three FeBrO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. The Fe–Br bond length is 2.64 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 octahedra that share corners with three PO4 tetrahedra and edges with three FeBrO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.28 Å. The Fe–Br bond length is 2.61 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are two shorter (2.12 Å) and four longer (2.13 Å) Fe–O bond lengths. There are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.15 Å) Sb–O bond lengths. In the second Sb1+ site, Sb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.17 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight FeBrO5 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight FeBrO5 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Fe3+ and two equivalent Sb1+ atoms to form a mixture of edge and corner-sharing OFe2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Sb1+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Fe3+ and two equivalent Sb1+ atoms to form a mixture of edge and corner-sharing OFe2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg5Br11 by Materials Project

KHg5Br11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two KHg5Br11 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 6-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–4.07 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.31 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are two shorter (2.47 Å) and four longer (3.53 Å) Hg–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded to two equivalent K1+ and four equivalent Hg2+ atoms to form corner-sharing BrK2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbAlBr6 by Materials Project

RbK2AlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.23 Å. K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 4.08 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.52 Å. Br1- is bonded in a linear geometry to one Rb1+, four equivalent K1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br(ClO16)3 by Materials Project

Sr20P12Br(O16Cl)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.92 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to six O and two Cl atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.98 Å. There are one shorter (3.13 Å) and one longer (3.14 Å) Sr–Cl bond lengths. In the sixth Sr site, Sr is bonded in a 3-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. The Sr–Br bond length is 3.16 Å. The Sr–Cl bond length is 3.15 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. Br is bonded to six equivalent Sr atoms to form BrSr6 octahedra that share faces with two equivalent ClSr6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six Sr atoms to form ClSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one ClSr6 octahedra. In the second Cl site, Cl is bonded to six equivalent Sr atoms to form face-sharing ClSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC12(BrF5)2 by Materials Project

(CF)4C8Te(BrF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen fluoromethane molecules and two C8Te(BrF3)2 ribbons oriented in the (1, 0, 0) direction. In each C8Te(BrF3)2 ribbon, there are eight inequivalent C+1.17+ sites. In the first C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the second C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the third C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one Te2- atom. The C–Te bond length is 2.14 Å. In the fourth C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fifth C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one Te2- atom. The C–Te bond length is 2.16 Å. In the sixth C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.34 Å. In the seventh C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the eighth C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.34 Å. Te2- is bonded in a 4-coordinate geometry to two C+1.17+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.69–3.84 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Te2- and four F1- atoms. There are a spread of Br–F bond distances ranging from 3.21–3.56 Å. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Te2- and four F1- atoms. There are a spread of Br–F bond distances ranging from 3.22–3.55 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and two Br1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and one Br1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and one Br1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and one Br1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and two Br1- atoms.

36 MATERIALS SCIENCE↗