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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(IN3)2 by Materials Project

Ca(N3I)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.71 Å. N is bonded in a 4-coordinate geometry to four equivalent N and four equivalent I1- atoms. All N–N bond lengths are 1.71 Å. All N–I bond lengths are 3.17 Å. I1- is bonded in a 12-coordinate geometry to four equivalent Ca2+ and twelve equivalent N atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(InTe2)2 by Materials Project

CaIn2Te4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Ca–Te bond lengths are 3.50 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.84 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(InS2)2 by Materials Project

CaIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent InS6 octahedra. There are four shorter (2.77 Å) and two longer (2.79 Å) Ca–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.49 Å) and two longer (2.57 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CaS6 octahedra. There are two shorter (2.65 Å) and four longer (2.71 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(InSb3)2 by Materials Project

Ca5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Ca–Sb bond distances ranging from 3.29–3.69 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ca–Sb bond distances ranging from 3.25–3.30 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–49°. There are two shorter (3.15 Å) and four longer (3.24 Å) Ca–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent CaSb6 octahedra, and edges with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of In–Sb bond distances ranging from 2.86–2.98 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to six Ca2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb+2.67- site, Sb+2.67- is bonded to six Ca2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6In pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis, Crystal and Electronic Structure of the New Ternary Compound Ca3InAs3

Crystals of a new ternary compound in the Ca-In-As family, Ca3InAs3, have been successfully synthesized via flux growth techniques. This is only the third known compound between the respective elements. As elucidated by single-crystal X-ray diffraction measurements, Ca3InAs3 crystallizes in the orthorhombic space group Pnma (No. 62, Pearson symbol oP28) with unit cell parameters a = 12.296(2) Å, b = 4.2553(7) Å, and c = 13.735(2) Å. The smallest building motifs of the structure are InAs4 tetrahedra, which are connected to one another by shared As corners, forming infinite [InAs2As2/2] chains. The latter propagate along the crystallographic b-axis. The As-In-As bond angles within the InAs4 tetrahedra deviate from the ideal 109.5° value and range from 98.12(2)° to 116.53(2)°, attesting to a small distortion from the regular tetrahedral geometry. Electronic structure calculations indicate the opening of a bandgap, consistent with the expected (Ca2+)3(In3+)(As3–)3 formula breakdown based on conventional oxidation numbers. The calculations also show that the Ca–As interactions are an intermediate between covalent and ionic, while providing evidence of strong covalent features of the In–As interactions. Weak s-p hybridization of In states was observed, supporting the experimentally found deviation of the InAs4 moiety from the ideal tetrahedral symmetry.

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

Materials Data on Ca11InSb9 by Materials Project

Ca11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with three CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two CaSb6 octahedra, and faces with five CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.35 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with eight CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, faces with five CaSb6 octahedra, and faces with three CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.78 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with eight CaSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one CaSb6 octahedra, and faces with three CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.07–3.48 Å. In the fifth Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent CaSb7 pentagonal bipyramids, faces with five CaSb6 octahedra, faces with two equivalent CaSb7 pentagonal bipyramids, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.75 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, and faces with four CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ca–Sb bond distances ranging from 3.07–3.60 Å. In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, edges with four CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–59°. All In–Sb bond lengths are 2.93 Å. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one In3+ atom. In the second Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(InAs2)2 by Materials Project

Ca3(InAs2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with seven CaAs6 octahedra, corners with six equivalent InAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, edges with three equivalent InAs4 tetrahedra, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Ca–As bond distances ranging from 3.07–3.49 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with ten equivalent CaAs6 octahedra, corners with four equivalent InAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with four equivalent InAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are four shorter (3.02 Å) and two longer (3.30 Å) Ca–As bond lengths. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with eight CaAs6 octahedra, corners with two equivalent InAs4 tetrahedra, edges with five CaAs6 octahedra, and an edgeedge with one InAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of In–As bond distances ranging from 2.76–2.80 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Ca2+ and two equivalent In3+ atoms to form distorted AsCa4In2 pentagonal pyramids that share corners with two equivalent AsCa5In2 pentagonal bipyramids, corners with two equivalent AsCa4In2 pentagonal pyramids, edges with seven equivalent AsCa5In2 pentagonal bipyramids, and edges with four equivalent AsCa4In2 pentagonal pyramids. In the second As3- site, As3- is bonded to five Ca2+ and two equivalent In3+ atoms to form distorted AsCa5In2 pentagonal bipyramids that share corners with three equivalent AsCa5In2 pentagonal bipyramids, corners with two equivalent AsCa4In2 pentagonal pyramids, edges with six equivalent AsCa5In2 pentagonal bipyramids, and edges with seven equivalent AsCa4In2 pentagonal pyramids.

36 MATERIALS SCIENCE↗