Crystal and electronic structure of the red semiconductor Ba4LaSbGe3Se13 comprising the complex anion [Ge2Se7–Sb2Se4–Ge2Se7]14−

Synthesis, Crystal and Electronic Structure, and Optical Property of the Quaternary Selenide: La3Sb0.33SiSe7

“…[37] There is one crystallographically independent Sb atom, which is sixfold coordinated by Se atoms in a octahedral environment (Figure 1b). The SbSe 6 octahedra is slightly distorted with SbSe bond lengths between 2.867(3) and 2.879(3) Å, which is comparable with those found in related compounds, for instance, La 4 FeSb 2 Se 10 [2.6018(5)-3.0205(7) Å], [20] CrSbSe 3 , [38] [2.643 (1) [23] and Ba 4 LaSbGe 3 Se 13 [2.5730(13)-3.0639(13) Å] [19] It includes one crystallographically unique Si atom, which is surrounded by four Se atoms in a distorted tetrahedral environment with Si-Se distances of 2.245 (4) [23] where the Si atom is stabilized in a similar tetrahedral site with Si-Se distances ranging from 2.270(3) to 2.297(3) Å and Se-Si-Se angles varying from 104.13 (13) There exist one unique La atom, which exhibit approximate square antiprismatic environments with La-Se contacts in the range of 3.0247(9) to 3.2446(12) Å. All these La-Se distances [20] and Ba 4 LaSbGe 3 Se 13 [3.0279(12)-3.2023(13) Å].…”

“…There exist one unique La atom, which exhibit approximate square antiprismatic environments with La–Se contacts in the range of 3.0247(9) to 3.2446(12) Å. All these La–Se distances are close to the normal range as in the related lanthanide selenides: La 4 FeSb 2 Se 10 [3.0317(9)–3.493(1) Å]20 and Ba 4 LaSbGe 3 Se 13 [3.0279(12)–3.2023(13) Å] 19…”

Synthesis, Crystal and Electronic Structure, and Optical Property of the Quaternary Selenide: La3Sb0.33SiSe7

“…[37] There is one crystallographically independent Sb atom, which is sixfold coordinated by Se atoms in a octahedral environment (Figure 1b). The SbSe 6 octahedra is slightly distorted with SbSe bond lengths between 2.867(3) and 2.879(3) Å, which is comparable with those found in related compounds, for instance, La 4 FeSb 2 Se 10 [2.6018(5)-3.0205(7) Å], [20] CrSbSe 3 , [38] [2.643 (1) [23] and Ba 4 LaSbGe 3 Se 13 [2.5730(13)-3.0639(13) Å] [19] It includes one crystallographically unique Si atom, which is surrounded by four Se atoms in a distorted tetrahedral environment with Si-Se distances of 2.245 (4) [23] where the Si atom is stabilized in a similar tetrahedral site with Si-Se distances ranging from 2.270(3) to 2.297(3) Å and Se-Si-Se angles varying from 104.13 (13) There exist one unique La atom, which exhibit approximate square antiprismatic environments with La-Se contacts in the range of 3.0247(9) to 3.2446(12) Å. All these La-Se distances [20] and Ba 4 LaSbGe 3 Se 13 [3.0279(12)-3.2023(13) Å].…”

“…There exist one unique La atom, which exhibit approximate square antiprismatic environments with La–Se contacts in the range of 3.0247(9) to 3.2446(12) Å. All these La–Se distances are close to the normal range as in the related lanthanide selenides: La 4 FeSb 2 Se 10 [3.0317(9)–3.493(1) Å]20 and Ba 4 LaSbGe 3 Se 13 [3.0279(12)–3.2023(13) Å] 19…”

Unique Barium Selenostannate−Selenide: Ba7Sn3Se13 (and Its Variants Ba7Sn3Se13-δTeδ) with SnSe4 Tetrahedra and Isolated Se Anions

“…Since these colors correspond to band gaps between 2 eV (red) and 1.7 eV (almost black), the calculations yielded the correct trend, but the calculated band gaps turned out to be too small by about 20−30%. We observed a similar difference of 25% in the case of the red semiconductor Ba 4 LaSbGe 3 Se 13 , noting that it is the calculation method that often results in too small band gaps. , …”

Crystal structure, electronic structure and thermoelectric properties of Cu4Sn7S16

“…Wada et al deducted a comparable value (0.42 eV for the activation energy) for their high temperature data. As found before, the gap calculated with the LMTO method is significantly smaller than the experimentally determined gap [23].…”

Synthesis, Crystal and Electronic Structure, and Optical Property of the Quaternary Selenide: La3Sb0.33SiSe7

“…[37] There is one crystallographically independent Sb atom, which is sixfold coordinated by Se atoms in a octahedral environment (Figure 1b). The SbSe 6 octahedra is slightly distorted with SbSe bond lengths between 2.867(3) and 2.879(3) Å, which is comparable with those found in related compounds, for instance, La 4 FeSb 2 Se 10 [2.6018(5)-3.0205(7) Å], [20] CrSbSe 3 , [38] [2.643 (1) [23] and Ba 4 LaSbGe 3 Se 13 [2.5730(13)-3.0639(13) Å] [19] It includes one crystallographically unique Si atom, which is surrounded by four Se atoms in a distorted tetrahedral environment with Si-Se distances of 2.245 (4) [23] where the Si atom is stabilized in a similar tetrahedral site with Si-Se distances ranging from 2.270(3) to 2.297(3) Å and Se-Si-Se angles varying from 104.13 (13) There exist one unique La atom, which exhibit approximate square antiprismatic environments with La-Se contacts in the range of 3.0247(9) to 3.2446(12) Å. All these La-Se distances [20] and Ba 4 LaSbGe 3 Se 13 [3.0279(12)-3.2023(13) Å].…”

“…There exist one unique La atom, which exhibit approximate square antiprismatic environments with La–Se contacts in the range of 3.0247(9) to 3.2446(12) Å. All these La–Se distances are close to the normal range as in the related lanthanide selenides: La 4 FeSb 2 Se 10 [3.0317(9)–3.493(1) Å]20 and Ba 4 LaSbGe 3 Se 13 [3.0279(12)–3.2023(13) Å] 19…”

Unique Barium Selenostannate−Selenide: Ba7Sn3Se13 (and Its Variants Ba7Sn3Se13-δTeδ) with SnSe4 Tetrahedra and Isolated Se Anions

“…Since these colors correspond to band gaps between 2 eV (red) and 1.7 eV (almost black), the calculations yielded the correct trend, but the calculated band gaps turned out to be too small by about 20−30%. We observed a similar difference of 25% in the case of the red semiconductor Ba 4 LaSbGe 3 Se 13 , noting that it is the calculation method that often results in too small band gaps. , …”

Crystal structure, electronic structure and thermoelectric properties of Cu4Sn7S16

“…Wada et al deducted a comparable value (0.42 eV for the activation energy) for their high temperature data. As found before, the gap calculated with the LMTO method is significantly smaller than the experimentally determined gap [23].…”

Synthesis, Crystal and Electronic Structure, and Optical Property of the Quaternary Selenide: La3Sb0.33SiSe7

“…[37] There is one crystallographically independent Sb atom, which is sixfold coordinated by Se atoms in a octahedral environment (Figure 1b). The SbSe 6 octahedra is slightly distorted with SbSe bond lengths between 2.867(3) and 2.879(3) Å, which is comparable with those found in related compounds, for instance, La 4 FeSb 2 Se 10 [2.6018(5)-3.0205(7) Å], [20] CrSbSe 3 , [38] [2.643 (1) [23] and Ba 4 LaSbGe 3 Se 13 [2.5730(13)-3.0639(13) Å] [19] It includes one crystallographically unique Si atom, which is surrounded by four Se atoms in a distorted tetrahedral environment with Si-Se distances of 2.245 (4) [23] where the Si atom is stabilized in a similar tetrahedral site with Si-Se distances ranging from 2.270(3) to 2.297(3) Å and Se-Si-Se angles varying from 104.13 (13) There exist one unique La atom, which exhibit approximate square antiprismatic environments with La-Se contacts in the range of 3.0247(9) to 3.2446(12) Å. All these La-Se distances [20] and Ba 4 LaSbGe 3 Se 13 [3.0279(12)-3.2023(13) Å].…”

“…There exist one unique La atom, which exhibit approximate square antiprismatic environments with La–Se contacts in the range of 3.0247(9) to 3.2446(12) Å. All these La–Se distances are close to the normal range as in the related lanthanide selenides: La 4 FeSb 2 Se 10 [3.0317(9)–3.493(1) Å]20 and Ba 4 LaSbGe 3 Se 13 [3.0279(12)–3.2023(13) Å] 19…”

Unique Barium Selenostannate−Selenide: Ba7Sn3Se13 (and Its Variants Ba7Sn3Se13-δTeδ) with SnSe4 Tetrahedra and Isolated Se Anions

“…Since these colors correspond to band gaps between 2 eV (red) and 1.7 eV (almost black), the calculations yielded the correct trend, but the calculated band gaps turned out to be too small by about 20−30%. We observed a similar difference of 25% in the case of the red semiconductor Ba 4 LaSbGe 3 Se 13 , noting that it is the calculation method that often results in too small band gaps. , …”

Crystal structure, electronic structure and thermoelectric properties of Cu4Sn7S16

“…Wada et al deducted a comparable value (0.42 eV for the activation energy) for their high temperature data. As found before, the gap calculated with the LMTO method is significantly smaller than the experimentally determined gap [23].…”