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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Zr 3 Mn 3 Sn 4 Ga: A new hetero-kagome bilayer antiferromagnet

Here, we report the magnetic and electrical transport properties of single-crystalline Zr 3 Mn 3 Sn 4 Ga, featuring two distinct kagome lattices: a non-magnetic breathing Zr 3 Sn 4 lattice and a magnetic intact Mn 3 Ga lattice. The material undergoes an antiferromagnetic phase transition at T N = 87 K, with neutron diffraction confirming commensurate ordering characterized by k = (1/3,1/3,0). Transport measurements show metallic behavior, a resistivity anomaly near T N , and 12% magnetoresistance at 2 K under 9 T. Deviations from the conventional second-order power law, along with negative magnetoresistance and nonlinear Hall slope variations near T N , suggest strong magneto-electronic coupling. Resonant photoemission spectroscopy identifies Zr 4d and Mn 3d orbitals as dominant contributors to the valence band, linking the material’s unique electronic properties to its kagome layers. Zr 3 Mn 3 Sn 4 Ga offers a valuable platform to study interactions between magnetism and topological electronic bands in hetero-kagome systems using the co- existence of magnetic and non-magnetic kagome layers and its tunable electronic structure.

Crystal structure↗
DOE OSTI2020

Materials Data on Ba2Tl2Zn3(SnO3)4 by Materials Project

(BaTlSnO4)2Zn(ZnSnO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaTlSnO4 sheets oriented in the (0, 0, 1) direction; four ZnSnO2 sheets oriented in the (0, 0, 1) direction; and two zinc molecules. In each BaTlSnO4 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.02–2.79 Å. Sn3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sn3+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Tl1+ atom. In each ZnSnO2 sheet, Zn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.04 Å. Sn3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.26 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Zn2+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted q6 geometry to nine equivalent S2- atoms. There are six shorter (3.39 Å) and three longer (3.51 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent S2- atoms to form face-sharing SnS6 octahedra. All Sn–S bond lengths are 2.56 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.52 Å) and three longer (2.57 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCo2Sn4O11 by Materials Project

BaCo2Sn4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two equivalent CoO6 octahedra, edges with four SnO6 octahedra, edges with three equivalent CoO5 trigonal bipyramids, and faces with six equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.11 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with ten SnO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Co–O bond distances ranging from 1.98–2.47 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.11 Å) and two longer (2.13 Å) Co–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent CoO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sn–O bond distances ranging from 2.05–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are four shorter (2.08 Å) and two longer (2.12 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Co2+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Co2+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Co2+, and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Co2+, and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Co3SnO8 by Materials Project

Li2Co3SnO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–1.88 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sn–O bond distances ranging from 2.02–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the third O2- site, O2- is bonded to one Li1+, two Co+3.33+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with three OLiCo3 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, an edgeedge with one OLiCo2Sn tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 tetrahedra that share corners with four OLiCo2Sn tetrahedra and corners with three equivalent OLiCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Co+3.33+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with three OLiCo2Sn tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, an edgeedge with one OLiCo2Sn tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co+3.33+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fantastic n = 4: Ce5Co4+xGe13−ySny of the A n +1M n X3 n +1 homologous series

Ce-based intermetallics are of interest due to the potential to study the interplay of localized magnetic moments and conduction electrons. Our work on Ce-based germanides led to the identification of a new homologous series An+1MnX3n+1 (A = rare earth, M = transition metal, X = tetrels, and n = 1–6). This work presents the single-crystal growth, structure determination, and anisotropic magnetic properties of the n = 4 member of the Cen+1ConGe3n+1 homologous series. Ce5Co4+xGe13−ySny consists of three Ce sites, three Co sites, seven Ge sites, and two Sn sites, and the crystal structure is best modeled in the orthorhombic space group Cmmm where a = 4.3031(8) Å, b = 45.608(13) Å, and c = 4.3264(8) Å, which is in close agreement with the previously reported Sn-free analog where a = 4.265(1) Å, b = 45.175(9) Å, and c = 4.293(3) Å. Anisotropic magnetic measurements show Kondo-like behavior and three magnetic transitions at 6, 4.9, and 2.4 K for Ce5Co4+xGe13−ySny.

Weiland, Ashley (ORCID:0000000171983559)↗
DOE OSTI2020

Materials Data on Si18Sn by Materials Project

Sn(Si)18 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of six Si ribbons oriented in the (1, 0, 0) direction and one Sn ribbon oriented in the (1, 0, 0) direction. In each Si ribbon, there are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a square co-planar geometry to four Si atoms. In the Sn ribbon, Sn is bonded in a distorted linear geometry to two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Grafted nickel-promoter catalysts for dry reforming of methane identified through high-throughput experimentation

High-throughput synthesis of a series of monometallic and bimetallic catalysts (45 bimetallic and 50 monometallic samples) consisting of nickel and one of nine different metal promoters (B, Co, Cu, Fe, Mg, Mn, Sn, V and Zn) supported on one of six different metal oxides alumina, ceria, magnesia, silica and titania) is carried out via organometallic grafting using a robotic platform. The catalysts are evaluated for their activity and selectivity for the dry reforming of methane at a feed ratio of CH 4 :CO 2 of 1 at 650–800 °C in a parallel flow reactor system. The type of oxide support prevails over the type of additive for both catalyst activity and stability. On Al 2 O 3 and MgO, Fe was found to be the best promoter; on SiO 2 , Cu is the best promoter at 700 °C and higher, while on TiO 2 , Mn is found to enhance the conversion at 800 °C. On CeO 2 , all additives except Fe have beneficial effects. Twenty-five catalysts show > 90% methane conversion with ten catalysts showing > 95% conversion at 800 °C with the H 2 :CO ratios ranging from 0.8 to 1.2. Amongst the ten highest performers, NiFe/Al 2 O 3 and NiFe/MgO are more active than Ni/Al 2 O 3 and Ni/MgO, respectively and were stable over a period of 25 h at 800 °C. Characterization on the as-prepared samples reveals highly dispersed phase, while after reduction in H 2 , highly dispersed and reduced nickel particles up to 10 nm are formed. The particles do not increase in size under dry reforming reaction conditions at 800 °C. An increased hydrogen consumption observed during H 2 -TPR of the nickel particles is positively correlated with methane conversion for Al 2 O 3 -based catalysts. The resistance to deactivation by coking and variation in coke structure are investigated by spectroscopic and microscopic methods to identify the relationship between metal promoters, alloy formation, and type of surface carbon deposits. Carbon whiskers were observed on the ten selected spent samples and are preferentially deposited on Ni rather than on the promoters. Carbon nanotube formation and metal particle removal from support were not observed to cause deactivation while amorphous carbon formation was clearly linked to catalyst deactivation, as amorphous carbon could encapsulate nickel, either on the support or at the end of the carbon nanotube. Furthermore, the organometallic grafting technique is an efficient and suitable technique for synthesizing highly dispersed and homogeneous phases which lead to high conversion and high durability for dry reforming of methane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on PrSn2 by Materials Project

PrSn2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.26–3.62 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.15 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.27 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSn2I5 by Materials Project

InSn2I5 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of four indium, elemental molecules and two Sn2I5 sheets oriented in the (0, 0, 1) direction. In each Sn2I5 sheet, Sn2+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.03 Å) and two longer (3.31 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to four equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSn2Br5 by Materials Project

InSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of four indium molecules and two Sn2Br5 sheets oriented in the (0, 0, 1) direction. In each Sn2Br5 sheet, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.80 Å) and two longer (3.11 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH58C16S4(N11O9)2 by Materials Project

SnC6H22(N2O)4(CO(NH2)2)6(C2NH6S2O4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethanesulfonamide molecules, six urea molecules, and one SnC6H22(N2O)4 cluster. In the SnC6H22(N2O)4 cluster, Sn is bonded in an octahedral geometry to two equivalent C and four O atoms. Both Sn–C bond lengths are 2.13 Å. There are two shorter (2.27 Å) and two longer (2.30 Å) Sn–O bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two N and one O atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.29 Å. In the second C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.29 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Sn and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sn and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCu3(SnO3)4 by Materials Project

SrCu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent SnO6 octahedra. All Sr–O bond lengths are 2.76 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu2+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu3(SnO3)4 by Materials Project

CaCu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent SnO6 octahedra. All Ca–O bond lengths are 2.72 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2As2H22C7(ClO2)2 by Materials Project

C2H3Sn2AsH8(CO)4CAsH6Cl(H2)2HCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ethylene molecule, one hydrochloric acid molecule, two hydrogen molecules, one CAsH6Cl cluster, and one Sn2AsH8(CO)4 cluster. In the CAsH6Cl cluster, C+1.71- is bonded in a distorted water-like geometry to one As3-, two H1+, and one Cl1- atom. The C–As bond length is 1.97 Å. Both C–H bond lengths are 1.10 Å. The C–Cl bond length is 2.23 Å. As3- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. Both As–H bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.58 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. Cl1- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. In the Sn2AsH8(CO)4 cluster, there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted tetrahedral geometry to two C+1.71- and two O2- atoms. There are one shorter (2.18 Å) and one longer (2.32 Å) Sn–C bond lengths. There are one shorter (2.01 Å) and one longer (2.20 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to two C+1.71- and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.48 Å) Sn–C bond lengths. There are one shorter (2.04 Å) and one longer (2.29 Å) Sn–O bond lengths. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one H1+, and one O2- atom. The C–H bond length is 1.11 Å. The C–O bond length is 1.22 Å. In the second C+1.71- site, C+1.71- is bonded in a distorted trigonal non-coplanar geometry to one Sn3+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.71- site, C+1.71- is bonded in a distorted trigonal planar geometry to one Sn3+ and two H1+ atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one As3-, one H1+, and one O2- atom. The C–As bond length is 2.04 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.28 Å. As3- is bonded in a 3-coordinate geometry to one C+1.71-, one H1+, and one O2- atom. The As–H bond length is 1.56 Å. The As–O bond length is 1.88 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sn3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Sn3+ and one As3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdC4(SN)4 by Materials Project

K2PdC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to five N3- and three S2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.27 Å. There are a spread of K–S bond distances ranging from 3.41–3.73 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.39 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Pd2+, and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one K1+, one Pd2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(SnO3)4 by Materials Project

Cu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a trigonal planar geometry to one Cu+2.67+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2SnS5 by Materials Project

Nd2SnS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.45 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.58 Å) and four longer (2.61 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Nd3+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SNd4Sn square pyramids. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗