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At least 919 records · Page 51
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DOE OSTI2020

Materials Data on Bi3Au by Materials Project

AuBi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Au–Bi bond lengths are 3.33 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.33 Å. In the second Bi site, Bi is bonded in a body-centered cubic geometry to eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(BiPd)2 by Materials Project

Eu(PdBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to eight Pd and eight Bi atoms. There are four shorter (3.56 Å) and four longer (3.76 Å) Eu–Pd bond lengths. There are four shorter (3.69 Å) and four longer (3.73 Å) Eu–Bi bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Eu and five Bi atoms. There are one shorter (2.71 Å) and four longer (2.81 Å) Pd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Pd atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Eu and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3S2 by Materials Project

Pd3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.38 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are a spread of Pd–Bi bond distances ranging from 2.77–3.15 Å. Both Pd–S bond lengths are 2.36 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.85 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.37 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. S is bonded in a distorted T-shaped geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdBi3 by Materials Project

GdBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Bi atoms to form GdBi12 cuboctahedra that share corners with four equivalent GdBi12 cuboctahedra, edges with eight equivalent GdBi12 cuboctahedra, edges with sixteen equivalent BiGd4Bi8 cuboctahedra, faces with four equivalent GdBi12 cuboctahedra, and faces with eight equivalent BiGd4Bi8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.58 Å) Gd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Gd and eight Bi atoms to form distorted BiGd4Bi8 cuboctahedra that share corners with twelve equivalent BiGd4Bi8 cuboctahedra, edges with eight equivalent GdBi12 cuboctahedra, edges with eight equivalent BiGd4Bi8 cuboctahedra, faces with four equivalent GdBi12 cuboctahedra, and faces with ten equivalent BiGd4Bi8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.58 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Gd and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Bi2O by Materials Project

Sr4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted single-bond geometry to five Bi and one O atom. There are one shorter (3.49 Å) and four longer (3.60 Å) Sr–Bi bond lengths. The Sr–O bond length is 2.77 Å. In the second Sr site, Sr is bonded to five Bi and one O atom to form a mixture of distorted corner and edge-sharing SrBi5O octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (3.37 Å) and four longer (3.61 Å) Sr–Bi bond lengths. The Sr–O bond length is 3.19 Å. In the third Sr site, Sr is bonded in a linear geometry to four Bi and two equivalent O atoms. There are two shorter (3.52 Å) and two longer (3.54 Å) Sr–Bi bond lengths. Both Sr–O bond lengths are 2.53 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms. O is bonded to six Sr atoms to form distorted corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfBi3 by Materials Project

HfBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Bi atoms to form HfBi12 cuboctahedra that share corners with four equivalent HfBi12 cuboctahedra, edges with eight equivalent HfBi12 cuboctahedra, edges with sixteen equivalent BiHf4Bi8 cuboctahedra, faces with four equivalent HfBi12 cuboctahedra, and faces with eight equivalent BiHf4Bi8 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.51 Å) Hf–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Hf and eight Bi atoms to form distorted BiHf4Bi8 cuboctahedra that share corners with twelve equivalent BiHf4Bi8 cuboctahedra, edges with eight equivalent HfBi12 cuboctahedra, edges with eight equivalent BiHf4Bi8 cuboctahedra, faces with four equivalent HfBi12 cuboctahedra, and faces with ten equivalent BiHf4Bi8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.51 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Hf and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgBi3 by Materials Project

HgBi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms. All Hg–Bi bond lengths are 3.45 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Hg and eight Bi atoms to form a mixture of distorted corner, edge, and face-sharing BiHg4Bi8 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.61 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi2O by Materials Project

Ba4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted linear geometry to four Bi and two equivalent O atoms. There are two shorter (3.73 Å) and two longer (3.76 Å) Ba–Bi bond lengths. Both Ba–O bond lengths are 2.70 Å. In the second Ba site, Ba is bonded in a distorted single-bond geometry to five Bi and one O atom. There are one shorter (3.75 Å) and four longer (3.83 Å) Ba–Bi bond lengths. The Ba–O bond length is 2.79 Å. In the third Ba site, Ba is bonded to five Bi atoms to form a mixture of distorted corner and edge-sharing BaBi5 square pyramids. There are one shorter (3.50 Å) and four longer (3.87 Å) Ba–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. O is bonded to five Ba atoms to form corner-sharing OBa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Molecular beam epitaxy growth and optoelectronic properties of droplet-free lattice-matched GaInAsSbBi on GaSb with wavelength extension exceeding 5 μ m

GaInAsSbBi alloys are grown lattice-matched on GaSb by molecular beam epitaxy demonstrating smooth surface morphologies, >5 μm wavelength photoluminescence emission, and minority carrier lifetimes >1 μs. At a growth temperature of 400 °C, the Ga flux is systematically increased and the Bi flux systematically decreased to identify GaInAsSbBi growth conditions that yield smooth droplet-free surface morphologies. The minority carrier lifetime is evaluated using time-resolved photoluminescence, where it is observed that GaInAsSbBi samples exhibit minority carrier lifetimes comparable to their Bi-free GaInAsSb counterparts, on the order of 1.5–2 μs. The bandgap and Urbach energy are evaluated from steady-state photoluminescence to gain insight into the impact of the incorporated Bi. Coupled with Rutherford backscattering spectrometry measurements of the Bi mole fraction, bandgap reduction rates of 97 meV/% Bi in InAsSbBi and 150 meV/% Bi in GaInAsSbBi are observed, significantly higher than previous evaluations in InAsSbBi (35–55 meV/% Bi). Detailed comparisons of the Bi mole fraction, bandgap energy, and Urbach energy indicate that the bandgap reduction potential in this alloy system is inhibited by the formation of Bi clusters; however, the inclusion of Ga in the quinary alloy is effective in suppressing Bi's tendency to incorporate in clusters for Ga mole fractions >9%, maximizing the bandgap reduction per unit Bi and overall optoelectronic quality.

Atomic force microscopy↗
DOE OSTI2020

Adsorption-controlled growth of MnTe(Bi2Te3)n by molecular beam epitaxy exhibiting stoichiometry-controlled magnetism

We report the growth of the intrinsic magnetic topological system MnTe ( Bi 2 Te 3 ) n by molecular beam epitaxy. By mapping the temperature and the Bi:Mn flux ratio, it is shown that there is a narrow growth window for the n = 1 phase Mn Bi 2 Te 4 with 2.0 < Bi : Mn < 2.6 at 225°C. In this work, the films are stoichiometric and excess Bi and Te is not incorporated. At higher flux ratios (Bi:Mn≥4.5) it is found that the n = 2 Mn Bi 4 Te 7 phase is stabilized. Transport measurements indicate that the Mn Bi 2 Te 4 and Mn Bi 4 Te 7 undergo magnetic transitions around 25 and 10 K, respectively, consistent with antiferromagnetic phases found in the bulk. Further, for Mn-rich conditions (Bi:Mn<2), ferromagnetism emerges that exhibits a clear hysteretic state in the Hall effect, which likely indicates Mn-doped Mn Bi 2 Te 4 . Understanding how to grow ternary chalcogenide phases is the key to synthesizing new materials and to interface magnetism and topology, which together are routes to realize and control exotic quantum phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag25(BiO6)3 by Materials Project

Ag25(BiO6)3 is Potassium Silver Cyanide-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.21 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ag–O bond lengths are 2.58 Å. In the fifth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. There are two inequivalent Bi+3.67+ sites. In the first Bi+3.67+ site, Bi+3.67+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.20 Å. In the second Bi+3.67+ site, Bi+3.67+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.46 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Bi+3.67+ atom. In the second O2- site, O2- is bonded to three Ag1+ and one Bi+3.67+ atom to form distorted corner-sharing OAg3Bi tetrahedra. In the third O2- site, O2- is bonded to three Ag1+ and one Bi+3.67+ atom to form corner-sharing OAg3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBiO3 by Materials Project

SrBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.10 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are two shorter (2.33 Å) and four longer (2.35 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are four shorter (2.17 Å) and two longer (2.18 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Sr and two Bi atoms. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Sr and two Bi atoms. In the third O site, O is bonded to two equivalent Sr and two Bi atoms to form distorted corner-sharing OSr2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi13O20 by Materials Project

Bi13O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. there are two inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded to four equivalent O2- atoms to form corner-sharing BiO4 tetrahedra. All Bi–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.08+ atoms. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiO3 by Materials Project

BaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are two shorter (2.31 Å) and four longer (2.32 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBi2 by Materials Project

UBi2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of U–Bi bond distances ranging from 3.24–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.17 Å. In the second Bi site, Bi is bonded to five equivalent U atoms to form a mixture of edge and corner-sharing BiU5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThBi2 by Materials Project

Bi2Th crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Th–Bi bond distances ranging from 3.32–3.47 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.22 Å. In the second Bi site, Bi is bonded to five equivalent Th atoms to form a mixture of distorted corner and edge-sharing BiTh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Bi10O17 by Materials Project

Ca2Bi10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.71 Å. There are ten 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 2.19–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.73 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.98 Å. In the fourth 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 2.14–2.85 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.31 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.45 Å. In the seventh Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.34 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.31 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.75 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.36 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with seven OCaBi3 tetrahedra, a cornercorner with one OCaBi3 trigonal pyramid, and edges with five OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form OCaBi3 tetrahedra that share corners with seven OCaBi3 tetrahedra, a cornercorner with one OCaBi3 trigonal pyramid, and edges with five OCa2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with seven OCa2Bi2 tetrahedra, edges with three OCaBi3 tetrahedra, and edges with two OCaBi3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with ten OCa2Bi2 tetrahedra, edges with two OCaBi3 tetrahedra, and edges with two OCaBi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 trigonal pyramids that share corners with two OCaBi3 tetrahedra, corners with two equivalent OCaBi3 trigonal pyramids, and edges with three OCa2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 trigonal pyramids that share corners with two OCaBi3 tetrahedra, corners with two equivalent OCaBi3 trigonal pyramids, and edges with three OCa2Bi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with eleven OCaBi3 tetrahedra, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with five OCa2Bi2 tetrahedra and edges with three OCaBi3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with eleven OCaBi3 tetrahedra, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with five OCa2Bi2 tetrahedra and edges with two OCaBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(BiTe2)2 by Materials Project

SnBi2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with four SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Sn–Te bond distances ranging from 3.12–3.25 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with four BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Sn–Te bond distances ranging from 3.02–3.47 Å. In the third Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with six SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sn–Te bond distances ranging from 3.14–3.24 Å. In the fourth Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with four SnTe6 octahedra, edges with four BiTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Sn–Te bond distances ranging from 3.05–3.41 Å. In the fifth Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, edges with five BiTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of Sn–Te bond distances ranging from 3.14–3.27 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with five BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Bi–Te bond distances ranging from 3.03–3.39 Å. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of Bi–Te bond distances ranging from 3.17–3.20 Å. In the third Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent SnTe6 octahedra, an edgeedge with one SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Te bond distances ranging from 3.10–3.28 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Te bond distances ranging from 2.98–3.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–Te bond distances ranging from 3.00–3.29 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one BiTe6 octahedra, corners with two equivalent SnTe6 octahedra, edges with four BiTe6 octahedra, and edges with five SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Te bond distances ranging from 3.01–3.40 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one BiTe6 octahedra, corners with two equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–Te bond distances ranging from 3.05–3.36 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Bi–Te bond distances ranging from 3.13–3.22 Å. In the ninth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six SnTe6 octahedra, corners with six BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, and faces with two SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Bi–Te bond distances ranging from 3.08–3.29 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two BiTe6 octahedra, corners with four SnTe6 octahedra, edges with four BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Bi–Te bond distances ranging from 3.10–3.32 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Te2- site, Te2- is bonded to one Sn2+ and five Bi3+ atoms to form TeSnBi5 octahedra that share a cornercorner with one TeSn4Bi2 octahedra, corners with two equivalent TeBi5 square pyramids, edges with six TeSnBi5 octahedra, and an edgeedge with one TeBi5 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth Te2- site, Te2- is bonded to five Bi3+ atoms to form TeBi5 square pyramids that share corners with two equivalent TeSnBi5 octahedra, edges with three TeSnBi5 octahedra, and edges with two equivalent TeBi5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth Te2- site, Te2- is bonded to three Sn2+ and three Bi3+ atoms to form TeSn3Bi3 octahedra that share corners with three TeSn4Bi2 octahedra and edges with nine TeSnBi5 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the ninth Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi3+ atoms to form TeSn2Bi4 octahedra that share corners with two equivalent TeSn3Bi3 octahedra, edges with seven TeSnBi5 octahedra, and edges with two equivalent TeBi5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Bi3+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi3+ atoms to form TeSn2Bi4 octahedra that share corners with two equivalent TeSn4Bi2 octahedra, edges with seven TeSn3Bi3 octahedra, and edges with two equivalent TeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the thirteenth Te2- site, Te2- is bonded to four Sn2+ and two equivalent Bi3+ atoms to form TeSn4Bi2 octahedra that share corners with three TeSnBi5 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sn2+ and two equivalent Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded to two equivalent Sn2+ and three Bi3+ atoms to form TeSn2Bi3 square pyramids that share corners with two equivalent TeSn4Bi2 octahedra, edges with three TeSn2Bi4 octahedra, and edges with two equivalent TeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the seventeenth Te2- site, Te2- is bonded to four Sn2+ and two equivalent Bi3+ atoms to form TeSn4Bi2 octahedra that share a cornercorner with one TeSn3Bi3 octahedra, corners with two equivalent TeSn2Bi3 square pyramids, edges with six TeSn2Bi4 octahedra, and an edgeedge with one TeSn2Bi3 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the eighteenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sn2+ and two Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sn2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗