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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd2Br3 by Materials Project

Gd2Br3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd2Br3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Br atoms. There are a spread of Gd–Br bond distances ranging from 2.90–3.05 Å. In the second Gd site, Gd is bonded in a 4-coordinate geometry to four Br atoms. There are two shorter (2.95 Å) and two longer (2.97 Å) Gd–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Gd atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to three Gd atoms. In the third Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBrO by Materials Project

TiOBr crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are one shorter (2.38 Å) and two longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.29 Å. The Ti–Br bond length is 2.71 Å. In the third Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.28 Å. The Ti–Br bond length is 2.73 Å. In the fourth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the fifth Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.77 Å. In the sixth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.97 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the seventh Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.84 Å. In the eighth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.98 Å. There are a spread of Ti–Br bond distances ranging from 2.42–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of O–O bond distances ranging from 1.25–2.44 Å. The O–Br bond length is 3.60 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of O–O bond distances ranging from 1.24–2.44 Å. There are one shorter (3.62 Å) and one longer (3.69 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three O2- atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Br1- atom. The O–Br bond length is 3.56 Å. In the seventh O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti3+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ge3Br2 by Materials Project

La3Ge3Br2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to eight Ge and one Br atom. There are a spread of La–Ge bond distances ranging from 3.22–3.31 Å. The La–Br bond length is 3.18 Å. In the second La site, La is bonded in a 8-coordinate geometry to four Ge and four Br atoms. There are two shorter (3.11 Å) and two longer (3.19 Å) La–Ge bond lengths. There are a spread of La–Br bond distances ranging from 3.04–3.20 Å. In the third La site, La is bonded in a 7-coordinate geometry to six Ge and three equivalent Br atoms. There are a spread of La–Ge bond distances ranging from 3.16–3.44 Å. There are two shorter (3.21 Å) and one longer (3.40 Å) La–Br bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four La atoms. In the second Br site, Br is bonded to four La atoms to form a mixture of distorted corner and edge-sharing BrLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSeBr3 by Materials Project

RbSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded to twelve Br atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.84–3.97 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.76 Å) and two longer (2.77 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSeBr3 by Materials Project

CsSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.87–3.99 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.78 Å) and two longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Zr6BeBr20 by Materials Project

K8BeZr6Br20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.15 Å) and three longer (3.37 Å) K–Br bond lengths. Be is bonded to six equivalent Zr atoms to form BeZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. All Be–Zr bond lengths are 2.40 Å. Zr is bonded to one Be and five Br atoms to form a mixture of corner and edge-sharing ZrBeBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.75 Å) and one longer (2.88 Å) Zr–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent K and one Zr atom to form distorted BrK4Zr square pyramids that share a cornercorner with one BeZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent K atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlBr3 by Materials Project

CsTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.09–4.21 Å. Tl is bonded to six Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.93 Å) and three longer (2.94 Å) Tl–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Zr6BeBr20 by Materials Project

Rb8BeZr6Br20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.27 Å) and three longer (3.46 Å) Rb–Br bond lengths. Be is bonded to six equivalent Zr atoms to form BeZr6 octahedra that share corners with six equivalent BrRb4Zr trigonal bipyramids. All Be–Zr bond lengths are 2.40 Å. Zr is bonded to one Be and five Br atoms to form a mixture of corner and edge-sharing ZrBeBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.75 Å) and one longer (2.92 Å) Zr–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Rb and one Zr atom to form distorted BrRb4Zr trigonal bipyramids that share a cornercorner with one BeZr6 octahedra, corners with four equivalent BrRb4 tetrahedra, and edges with four equivalent BrRb4Zr trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent Rb atoms to form corner-sharing BrRb4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTm2Br5 by Materials Project

LiTm2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent Br atoms. Both Li–Br bond lengths are 2.59 Å. Tm is bonded to six Br atoms to form a mixture of face, edge, and corner-sharing TmBr6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tm–Br bond distances ranging from 2.75–2.93 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four equivalent Tm atoms. In the second Br site, Br is bonded in a distorted bent 120 degrees geometry to one Li and one Tm atom. In the third Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Zr6MnBr20 by Materials Project

K8Zr6MnBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.21 Å) and three longer (3.40 Å) K–Br bond lengths. Zr is bonded to one Mn and five Br atoms to form a mixture of edge and corner-sharing ZrMnBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.43 Å. There are four shorter (2.78 Å) and one longer (2.90 Å) Zr–Br bond lengths. Mn is bonded to six equivalent Zr atoms to form MnZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent K and one Zr atom to form distorted BrK4Zr square pyramids that share a cornercorner with one MnZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent K atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Br9 by Materials Project

Sb2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sb2Br9 sheet oriented in the (0, 0, 1) direction. Sb+1.50+ is bonded to six Br+0.33- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–Br bond distances ranging from 2.52–2.86 Å. There are four inequivalent Br+0.33- sites. In the first Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the second Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the third Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the fourth Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnBr3O2 by Materials Project

KZnO2Br3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to two O and seven Br atoms. There are one shorter (3.17 Å) and one longer (3.30 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.40–3.88 Å. Zn is bonded in a trigonal planar geometry to three Br atoms. There are a spread of Zn–Br bond distances ranging from 2.34–2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the second Br site, Br is bonded in a distorted single-bond geometry to three equivalent K and one Zn atom. In the third Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Br by Materials Project

Mg16Al12Br crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.12 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three Mg, six Al, and one Br atom. There are two shorter (3.10 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are four shorter (3.07 Å) and two longer (3.11 Å) Mg–Al bond lengths. The Mg–Br bond length is 3.01 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.15 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.33 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, four Al, and one Br atom. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.95–2.99 Å. The Mg–Br bond length is 2.90 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.33 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to three Mg, five Al, and one Br atom. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.20 Å. The Mg–Br bond length is 3.33 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.00–3.32 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, five Al, and one Br atom. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.26 Å. The Mg–Br bond length is 3.08 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.13 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Br atom. Both Al–Al bond lengths are 2.72 Å. The Al–Br bond length is 3.11 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.75 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.84 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the seventh Al site, Al is bonded in a distorted q6 geometry to seven Mg and three Al atoms. The Al–Al bond length is 2.77 Å. Br is bonded in a 5-coordinate geometry to seven Mg and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Br3 by Materials Project

Y2Br3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2Br3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Br atoms. There are two shorter (2.91 Å) and two longer (2.93 Å) Y–Br bond lengths. In the second Y site, Y is bonded in a pentagonal planar geometry to five Br atoms. There are a spread of Y–Br bond distances ranging from 2.89–3.03 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScBr3O7 by Materials Project

ScO5Br3O2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ScO5Br3 sheet oriented in the (0, 1, 0) direction. In the ScO5Br3 sheet, Sc is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.12 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.94 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Sc and two equivalent Br atoms. Both O–Br bond lengths are 2.06 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.78 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to two O atoms. In the second Br site, Br is bonded in a linear geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Bi7Ru(BrCl4)2 by Materials Project

RuBi7Br2(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and two RuBi7Br2 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each RuBi7Br2 cluster, Ru is bonded in a 9-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.91 Å. There are a spread of Ru–Bi bond distances ranging from 2.82–2.97 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.15–3.22 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Bi–Br bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru, three Bi, and one Br atom. The Bi–Bi bond length is 3.07 Å. The Bi–Br bond length is 3.40 Å. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru and three Bi atoms. The Bi–Bi bond length is 3.09 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Redox Chemistry of the Subphases of α-CsPbI2Br and β-CsPbI2Br: Theory Reveals New Potential for Photostability

The logic in the design of a halide-mixed APb(I 1-x Br x ) 3 perovskite is quite straightforward: to combine the superior photovoltaic qualities of iodine-based perovskites with the increased stability of bromine-based perovskites. However, even small amounts of Br doped into the iodine-based materials leads to some instability. In the present report, using first-principles computations, we analyzed a wide variety of α-CsPbI 2 Br and β-CsPbI 2 Br phases, compared their mixing enthalpies, explored their oxidative properties, and calculated their hole-coupled and hole-free charged Frenkel defect (CFD) formations by considering all possible channels of oxidation. Nanoinclusions of bromine-rich phases in α-CsPbI 2 Br were shown to destabilize the material by inducing lattice strain, making it more susceptible to oxidation. The uniformly mixed phase of α-CsPbI 2 Br was shown to be highly susceptible towards a phase transformation into β-CsPbI 2 Br when halide interstitial or halide vacancy defects were introduced into the lattice. The rotation of PbI 4 Br 2 octahedra in α-CsPbI2Br allows it either to transform into a highly unstable apical β-CsPbI 2 Br, which may phase-segregate and is susceptible to CFD, or to phase-transform into equatorial β-CsPbI 2 Br, which is resilient against the deleterious effects of hole oxidation (energies of oxidation >0 eV) and demixing (energy of mixing <0 eV). Thus, the selective preparation of equatorial β-CsPbI 2 Br offers an opportunity to obtain a mixed perovskite material with enhanced photostability and an intermediate bandgap between its constituent perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W3Br8 by Materials Project

W3Br8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.59–2.61 Å. In the second W+2.67+ site, W+2.67+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.68 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one W+2.67+ atom. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.86 Å. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.82 Å. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three W+2.67+ and one Br1- atom. The Br–Br bond length is 3.98 Å. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to six Br1- atoms. There are one shorter (2.42 Å) and one longer (3.10 Å) Br–Br bond lengths. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W+2.67+ and one Br1- atom.

36 MATERIALS SCIENCE↗