Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Bi”

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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SnBi3 by Materials Project

SnBi3 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Bi sheets oriented in the (0, 0, 1) direction and two SnBi sheets oriented in the (0, 0, 1) direction. In each Bi sheet, Bi is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In each SnBi sheet, Sn is bonded in a square co-planar geometry to four equivalent Bi atoms. All Sn–Bi bond lengths are 3.32 Å. Bi is bonded in a square co-planar geometry to four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5CoBi2 by Materials Project

Dy5CoBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing DyCoBi4 trigonal bipyramids. The Dy–Co bond length is 2.71 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Dy–Bi bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Dy–Co bond length is 2.70 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Dy–Bi bond lengths. In the third Dy site, Dy is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing DyCoBi4 trigonal bipyramids. The Dy–Co bond length is 3.05 Å. There are two shorter (3.16 Å) and two longer (3.19 Å) Dy–Bi bond lengths. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Dy–Co bond lengths. There are a spread of Dy–Bi bond distances ranging from 3.37–3.60 Å. Co is bonded to seven Dy atoms to form distorted edge-sharing CoDy7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6BiB by Materials Project

Mg6BBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one B, and two equivalent Bi atoms. Both Mg–Mg bond lengths are 2.99 Å. The Mg–B bond length is 2.50 Å. There are one shorter (3.35 Å) and one longer (3.40 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg, two equivalent B, and two equivalent Bi atoms. The Mg–Mg bond length is 3.12 Å. Both Mg–B bond lengths are 2.67 Å. Both Mg–Bi bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent B and two equivalent Bi atoms. Both Mg–B bond lengths are 2.43 Å. Both Mg–Bi bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.09 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Bi is bonded to twelve Mg atoms to form a mixture of corner and face-sharing BiMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni8Bi8SI by Materials Project

Ni8Bi8SI crystallizes in the tetragonal P4 space group. The structure is one-dimensional and consists of one hydriodic acid molecule and one Ni8Bi8S ribbon oriented in the (0, 0, 1) direction. In the Ni8Bi8S ribbon, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.70–2.74 Å. The Ni–S bond length is 2.23 Å. In the second Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.71–2.74 Å. The Ni–S bond length is 2.23 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. S is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Pd5 by Materials Project

Pd5Bi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.64–2.83 Å. All Pd–Bi bond lengths are 2.74 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Pd and six Bi atoms. The Pd–Pd bond length is 2.89 Å. There are three shorter (2.85 Å) and three longer (2.95 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six equivalent Pd atoms. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBi by Materials Project

MgBi crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.14–3.26 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.10–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Mg atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Bi by Materials Project

Mg6CeBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.48 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Mg–Ce bond lengths. Both Mg–Bi bond lengths are 3.30 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Bi2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Bi2 cuboctahedra, edges with four equivalent MgMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent BiCe2Mg10 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.45 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.22–3.41 Å. Both Mg–Ce bond lengths are 3.35 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent BiCe2Mg10 cuboctahedra, corners with six equivalent MgMg10Bi2 cuboctahedra, edges with two equivalent BiCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeMg10Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.45 Å. Ce is bonded to ten Mg and two equivalent Bi atoms to form distorted CeMg10Bi2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Bi2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent BiCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Ce–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Ce atoms to form distorted BiCe2Mg10 cuboctahedra that share corners with four equivalent MgMg10Bi2 cuboctahedra, corners with six equivalent BiCe2Mg10 cuboctahedra, edges with two equivalent MgMg10Bi2 cuboctahedra, edges with four equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coulomb blockade effects in a topological insulator grown on a high- T c cuprate superconductor

The evidence for proximity-induced superconductivity in heterostructures of topological insulators and high- T c cuprates has been intensely debated. We use molecular-beam epitaxy to grow thin films of topological insulator Bi 2 Te 3 on a cuprate Bi 2 Sr 2 CaCu 2 O 8+x , and study the surface of Bi 2 Te 3 using low-temperature scanning tunneling microscopy and spectroscopy. In few unit-cell thick Bi 2 Te 3 films, we find a V-shaped gap-like feature at the Fermi energy in d I /d V spectra. By reducing the coverage of Bi 2 Te 3 films to create nanoscale islands, we discover that this spectral feature dramatically evolves into a much larger hard gap, which can be understood as a Coulomb blockade gap. This conclusion is supported by the evolution of d I /d V spectra with the lateral size of Bi 2 Te 3 islands, as well as by topographic measurements that show an additional barrier separating Bi 2 Te 3 and Bi 2 Sr 2 CaCu 2 O 8+x . We conclude that the prominent gap-like feature in d I /d V spectra in Bi 2 Te 3 films is not a proximity-induced superconducting gap. Instead, it can be explained by Coulomb blockade effects, which take into account additional resistive and capacitive coupling at the interface. Our experiments provide a fresh insight into the tunneling measurements of complex heterostructures with buried interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on BaBiO3 by Materials Project

BaBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. All Ba–O bond lengths are 3.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.27 Å. O is bonded to four equivalent Ba and two Bi atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiO3 by Materials Project

BaBiO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to nine equivalent O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.31 Å. O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiKrF7 by Materials Project

KrBiF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four KrBiF7 clusters. Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.86 Å) and one longer (2.07 Å) Kr–F bond length. Bi is bonded in an octahedral geometry to six F atoms. There are a spread of Bi–F bond distances ranging from 2.02–2.24 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Bi atom. In the second F site, F is bonded in a single-bond geometry to one Kr atom. In the third F site, F is bonded in a single-bond geometry to one Bi atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Kr and one Bi atom. In the sixth F site, F is bonded in a single-bond geometry to one Bi atom. In the seventh F site, F is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi8Se13 by Materials Project

Rb2Bi8Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–3.90 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Bi–Se bond distances ranging from 2.73–3.00 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.84–3.16 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Bi–Se bond distances ranging from 2.93–3.06 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–Se bond distances ranging from 2.78–3.23 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with five BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Bi–Se bond distances ranging from 2.76–3.29 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Bi–Se bond distances ranging from 2.81–3.27 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–Se bond distances ranging from 2.80–3.24 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Bi–Se bond distances ranging from 2.80–3.13 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form SeBi5 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share corners with five SeRb2Bi4 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with two equivalent SeBi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–32°. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Bi3+ atoms. In the seventh Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three SeRb2Bi4 octahedra, a cornercorner with one SeBi5 square pyramid, edges with nine SeBi6 octahedra, and edges with two equivalent SeRbBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the eighth Se2- site, Se2- is bonded to two equivalent Rb1+ and four Bi3+ atoms to form distorted SeRb2Bi4 octahedra that share corners with two equivalent SeBi6 octahedra, corners with four SeRbBi4 trigonal bipyramids, and edges with seven SeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the tenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with six SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Bi3+ atoms to form distorted SeRb2Bi3 trigonal bipyramids that share a cornercorner with one SeRbBi4 trigonal bipyramid and edges with six SeRb2Bi3 trigonal bipyramids. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share a cornercorner with one SeRb2Bi4 octahedra, corners with two equivalent SeBi5 square pyramids, corners with three SeRb2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeBi5 square pyramid, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5IO7 by Materials Project

Bi5O7I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.30 Å. There are two shorter (3.96 Å) and two longer (3.98 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.95 Å. Both Bi–I bond lengths are 3.87 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.77 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.28 Å. Both Bi–I bond lengths are 3.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two equivalent I1- atoms. There are one shorter (3.86 Å) and one longer (4.08 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.99 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one I1- atom. The O–I bond length is 4.00 Å. I1- is bonded in a 5-coordinate geometry to eight Bi3+, four O2-, and two equivalent I1- atoms. Both I–I bond lengths are 4.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiO3 by Materials Project

BaBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. All Ba–O bond lengths are 3.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.25 Å. O is bonded to four equivalent Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Bi4O7 by Materials Project

Cs2Bi4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.67 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.65 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.60 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.00 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.93 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.76 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.05 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.97 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.89 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiXeF9 by Materials Project

XeBiF9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two XeBiF9 clusters. Xe is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.21 Å. Bi is bonded in an octahedral geometry to six F atoms. There are a spread of Bi–F bond distances ranging from 2.02–2.26 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Bi atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Bi atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Bi atom. In the eighth F site, F is bonded in a single-bond geometry to one Bi atom. In the ninth F site, F is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi4O7 by Materials Project

Rb2Bi4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.47 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.56 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.56 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.78 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.04 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.83 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.90 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.75 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.80 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.93 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Bi2S3Cl2 by Materials Project

Ag2Bi2S3Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two Ag1+, two S2-, and two Cl1- atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are one shorter (2.46 Å) and one longer (2.47 Å) Ag–S bond lengths. There are one shorter (2.93 Å) and one longer (2.94 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two Ag1+, two S2-, and two Cl1- atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) Ag–Ag bond lengths. Both Ag–S bond lengths are 2.46 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to two Ag1+ and six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–3.44 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+ and six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–3.32 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.70 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.56 Å. In the second Bi3+ site, Bi3+ is bonded to three S2- and four Cl1- atoms to form distorted edge-sharing BiS3Cl4 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.65–2.71 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.38 Å. In the third Bi3+ site, Bi3+ is bonded to three S2- and four Cl1- atoms to form distorted edge-sharing BiS3Cl4 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.64–2.70 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.42 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.69 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the sixth S2- site, S2- is bonded to two Ag1+ and two Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗