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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuHgSBr by Materials Project

CuHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. 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 55°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.46 Å) and one longer (2.91 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Br bond lengths are 3.14 Å. 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 equivalent HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. Both Hg–S bond lengths are 2.44 Å. All Hg–Br bond lengths are 3.29 Å. S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTe7Br5O by Materials Project

NbOBr4(Te)3Te4Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twelve tellurium molecules; four Te4Br clusters; and two NbOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te4Br cluster, there are two inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.46 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.38 Å. Br1- is bonded in a 2-coordinate geometry to four Te+0.57+ atoms. In each NbOBr4 ribbon, Nb3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.78 Å) and one longer (2.32 Å) Nb–O bond lengths. There are two shorter (2.57 Å) and two longer (2.58 Å) Nb–Br bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Nb3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BSBr by Materials Project

BSBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclo-1,3,5-trithia-2,4,6-triborane, 2,4,6-tribromo- molecules. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. Both B–S bond lengths are 1.80 Å. The B–Br bond length is 1.93 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi6BrO9 by Materials Project

KBi6O9Br crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Br1- atoms. All K–O bond lengths are 2.87 Å. Both K–Br bond lengths are 3.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.17 Å) and two longer (2.28 Å) Bi–O bond lengths. Both Bi–Br bond lengths are 3.67 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.57 Å. Br1- is bonded in a 11-coordinate geometry to two equivalent K1+, six equivalent Bi3+, and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTeBrO3 by Materials Project

NdTeO3Br crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdOBr sheet oriented in the (0, 0, 1) direction and two NdTe2O5Br sheets oriented in the (0, 0, 1) direction. In the NdOBr sheet, Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Nd–O bond lengths are 2.32 Å. All Nd–Br bond lengths are 3.24 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms. In each NdTe2O5Br sheet, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with four equivalent TeO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.55–2.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with four equivalent TeO5 square pyramids and faces with four equivalent NdO12 cuboctahedra. There are one shorter (1.99 Å) and four longer (2.02 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Te–O bond lengths are 2.17 Å. All Te–Br bond lengths are 3.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent Te4+, and two equivalent Br1- atoms to form a mixture of distorted edge, face, and corner-sharing ONd2Te2Br2 tetrahedra. Both O–Br bond lengths are 3.35 Å. Br1- is bonded in a 8-coordinate geometry to four equivalent Te4+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaW2(Br3O)2 by Materials Project

NaW2(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two NaW2(OBr3)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.20–3.30 Å. There are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.54–2.71 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.54–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTe2BrO5 by Materials Project

NdTe2O5Br crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.94 Å) and four longer (2.13 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.14 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeAs(BrF2)3 by Materials Project

AsTe(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent TeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Te4+ is bonded to three Br1- and three F1- atoms to form distorted TeBr3F3 octahedra that share corners with three equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (2.47 Å) and two longer (2.48 Å) Te–Br bond lengths. There are a spread of Te–F bond distances ranging from 2.77–2.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Br–F bond length is 3.12 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Te4+ and one F1- atom. The Br–F bond length is 3.14 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Br1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Tl5S4Br9 by Materials Project

Nb2Tl5S4Br9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nb–S bond lengths are 2.51 Å. There are two shorter (2.71 Å) and two longer (2.80 Å) Nb–Br bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.29–3.77 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Br1- atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.30 Å) and two longer (3.73 Å) Tl–Br bond lengths. S2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Br1- site, Br1- is bonded to six Tl+1.40+ atoms to form corner-sharing BrTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCuTe2BrO6 by Materials Project

ErCuTe2O6Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.57 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Br bond length is 3.03 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Br bond length is 3.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. Br1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgHgSBr by Materials Project

AgHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent S2- and two Br1- atoms to form distorted AgS2Br2 tetrahedra that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent AgS2Br2 tetrahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one AgS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 61°. Both Ag–S bond lengths are 2.55 Å. There are one shorter (2.73 Å) and one longer (3.00 Å) Ag–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.42 Å. Both Hg–Br bond lengths are 3.16 Å. 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 AgS2Br2 tetrahedra, edges with four equivalent HgS2Br4 octahedra, and edges with four equivalent AgS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Both Hg–S bond lengths are 2.41 Å. All Hg–Br bond lengths are 3.43 Å. S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Te4Br10O by Materials Project

Ta2Te4OBr10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Ta2Te4OBr10 cluster. Ta4+ is bonded to one O2- and five Br1- atoms to form distorted corner-sharing TaBr5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–O bond length is 1.90 Å. There are a spread of Ta–Br bond distances ranging from 2.49–2.70 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.19 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.41 Å. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ta4+ and one Te1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ and one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgBr2 by Materials Project

HgBr2 is trigonal omega-like structured and crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one HgBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Br1- atoms to form edge-sharing HgBr6 octahedra. There are three shorter (2.81 Å) and three longer (2.94 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Br1- atoms to form edge-sharing HgBr6 octahedra. There are three shorter (2.86 Å) and three longer (2.89 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to six Br1- atoms to form edge-sharing HgBr6 octahedra. There are three shorter (2.82 Å) and three longer (2.93 Å) Hg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2TeBr3 by Materials Project

Hg2TeBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one Te1- and four Br1- atoms to form distorted edge-sharing HgTeBr4 trigonal bipyramids. The Hg–Te bond length is 2.76 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Te1- and three Br1- atoms. The Hg–Te bond length is 2.75 Å. There are a spread of Hg–Br bond distances ranging from 2.74–2.82 Å. Te1- is bonded in a 8-coordinate geometry to two Hg2+, one Te1-, and five Br1- atoms. The Te–Te bond length is 2.84 Å. There are a spread of Te–Br bond distances ranging from 3.74–4.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Hg2+ and one Te1- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te1- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ and two equivalent Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHg6(As2Br3)2 by Materials Project

Hg6Sn(As2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.08–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.61 Å. There are a spread of Hg–Br bond distances ranging from 2.98–3.53 Å. Sn4+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are three shorter (2.82 Å) and three longer (3.35 Å) Sn–Br bond lengths. There are four inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 68°. The As–As bond length is 2.46 Å. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. In the third As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. The As–As bond length is 2.46 Å. In the fourth As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Hg2PdBr8 by Materials Project

Rb2PdHg2Br8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.59–4.00 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.48 Å. Hg2+ is bonded in a 2-coordinate geometry to five Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.49–3.50 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded to three equivalent Rb1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb3HgPd square pyramids. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiDyBr6 by Materials Project

Rb2LiDyBr6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent LiBr6 octahedra, and faces with four equivalent DyBr6 octahedra. There are four shorter (3.91 Å) and eight longer (3.92 Å) Rb–Br bond lengths. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent DyBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.74 Å) and two longer (2.77 Å) Li–Br bond lengths. Dy3+ is bonded to six Br1- atoms to form DyBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Br bond lengths are 2.79 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one Dy3+ atom. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one Dy3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2AgBr3 by Materials Project

Rb2AgBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with seven RbBr7 pentagonal bipyramids, edges with seven RbBr7 pentagonal bipyramids, edges with four equivalent AgBr4 tetrahedra, and faces with two equivalent RbBr7 pentagonal bipyramids. There are a spread of Rb–Br bond distances ranging from 3.52–3.67 Å. In the second Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with three equivalent RbBr7 pentagonal bipyramids, corners with four equivalent AgBr4 tetrahedra, edges with eleven RbBr7 pentagonal bipyramids, and edges with three equivalent AgBr4 tetrahedra. There are a spread of Rb–Br bond distances ranging from 3.44–3.70 Å. Ag1+ is bonded to four Br1- atoms to form AgBr4 tetrahedra that share corners with four equivalent RbBr7 pentagonal bipyramids, corners with two equivalent AgBr4 tetrahedra, and edges with seven RbBr7 pentagonal bipyramids. There are a spread of Ag–Br bond distances ranging from 2.73–2.76 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing BrRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the second Br1- site, Br1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing BrRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 24–55°. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗