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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrIn by Materials Project

SrIn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.78 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.44–3.63 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.77 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.44–3.61 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.80 Å. In the sixth Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.42–3.63 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.43–3.61 Å. In the eighth Sr site, Sr is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.80 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. There are two shorter (3.26 Å) and one longer (3.48 Å) In–In bond lengths. In the second In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. There are a spread of In–In bond distances ranging from 3.14–3.44 Å. In the third In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. There are one shorter (3.25 Å) and one longer (3.47 Å) In–In bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. There are one shorter (3.22 Å) and one longer (3.47 Å) In–In bond lengths. In the fifth In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. The In–In bond length is 3.28 Å. In the sixth In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. In the seventh In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms. The In–In bond length is 3.13 Å. In the eighth In site, In is bonded in a 10-coordinate geometry to seven Sr and three In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

New layered quaternary Zintl pnictide oxides Ba 2 Zn 2 Pn 2 O ( Pn = Sb, Bi): Discovery, crystal structures, band engineering, and transport properties

Three new heteroanionic oxypnictides, Ba 2 Zn 2 Sb 2 O, Ba 2 Zn 2 Bi 2 O, and the solid solution Ba 2 Zn 2 Sb 2−x Bi x O (x ≈ 1.1–1.6), have been synthesized and structurally characterized. They are isostructural with their Mn-bearing analog, adopting the Ba 2 Mn 2 Sb 2 O-type structure (space group P6 3 /mmc, No. 194), and feature a double-layered 2D $^{2}_{∞}$ [Zn 2 Pn 2 O] 2- substructure (Pn = Sb, Bi, Sb/Bi) composed of corner-sharing, distorted tetrahedral ZnPn 3 O units. Electronic structure calculations reveal a systematic progression from semiconducting Ba 2 Zn 2 Sb 2 O to metallic Ba 2 Zn 2 Bi 2 O as Bi content increases. These trends are corroborated by transport property measurements, with Ba 2 Zn 2 Sb 0.9(1) Bi 1.1 O exhibiting relatively low electrical resistivity, high Hall mobilities of ∼160 cm 2 /V·s, and large Seebeck coefficients from 69 to 132 μV K −1 over the 300–600 K temperature range. Comparison with structurally related Zintl pnictides, such as SrIn 2 As 2 and PrZn 3 As 3 phases, situates Ba 2 Zn 2 Pn 2 O (Pn = Sb, Bi) within a broader family of heteroanionic oxypnictide Zintl compounds, highlighting their structural flexibility and amenability to band engineering. Finally, electronic structure and bonding considerations point to tunable semiconducting behavior and underscore the relevance of these materials for thermoelectric and topological applications.

Band engineering↗
DOE OSTI2021

The Zintl phases A In 2 As 2 (A = Ca, Sr, Ba): new topological insulators and thermoelectric material candidates

Recently, there has been a lot of interest in topological insulators (TIs), being electronic materials, which are insulating in their bulk but with the gapless exotic metallic state on their surface. The surface states observed in such materials behave as a perfect conductor thereby making them more suited for several cutting-edge technological applications such as spintronic devices. Here, we report the synthesis and structural characterization of the Zintl phases AIn 2 As 2 (A = Ca, Sr, Ba), which could become a new class of TIs. Crystal structure elucidation by single-crystal X-ray diffraction reveals that CaIn 2 As 2 and SrIn 2 As 2 are isostructural and crystallize in the EuIn 2 P 2 structure type (space group P6 3 /mmc, no. 194, Z = 2) with unit cell parameters a = 4.1482(6) Å, c = 17.726(4) Å; and a = 4.2222(6) Å, c = 18.110(3) Å, respectively. Their hexagonal structure is made up of alternating [In 2 As 2 ] 2– layers separated by slabs of A 2+ cations. BaIn 2 As 2 on the other hand crystallizes in the monoclinic EuGa 2 P 2 structure type (space group P2/m, no. 10, Z = 4) with unit cell parameters a = 10.2746(11) Å, b = 4.3005(5) Å, c = 13.3317(14) Å and β = 95.569(2)°. This structure is also layered, and it is made up of different type of polyanionic [In 2 As 2 ] 2– units and Ba 2+ cations. The valence electron count for all three compounds adheres to the Zintl-Klemm formalism, and all elements achieve closed-shell electronic configurations. Bulk electronic structure calculations indicate the opening of a bandgap E g ~ 0.03 eV (CaIn 2 As 2 and Sr 2 In 2 As 2 ), and E g ~0.21 eV (BaIn 2 As 2 ) in the absence of strain and spin–orbit coupling (SOC). Furthermore, these results argue in favor of the realization of a nontrivial topological insulator state under the influence of tensile strain and SOC. Preliminary transport properties on BaIn 2 As 2 are suggestive of a degenerate p-type semiconductor—a behavior which is sought after in thermoelectric (TE) materials. Since both TIs and excellent TE materials are known to favor the same material properties such as narrow bandgap, heavy elements, and strong SOC, these three Zintl phases are also projected as candidates TE materials.

36 MATERIALS SCIENCE↗