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DOE OSTI2020

Materials Data on Ca9Zn4Sb9 by Materials Project

Ca9Zn4Sb9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.89- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with four equivalent CaSb5 square pyramids, edges with two equivalent ZnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are two shorter (3.26 Å) and four longer (3.33 Å) Ca–Sb bond lengths. In the second Ca2+ site, Ca2+ is bonded to five Sb+2.89- atoms to form distorted CaSb5 square pyramids that share corners with eight CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent CaSb5 square pyramids, and edges with four ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.24 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.89- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.25 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.89- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with four equivalent CaSb5 square pyramids, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with two equivalent CaSb5 square pyramids, and edges with four equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.38 Å. In the fifth Ca2+ site, Ca2+ is bonded to six Sb+2.89- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with four equivalent CaSb5 square pyramids, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Ca–Sb bond distances ranging from 3.24–3.48 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb+2.89- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, edges with two equivalent CaSb5 square pyramids, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.97 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb+2.89- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and edges with two equivalent CaSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Zn–Sb bond distances ranging from 2.72–2.85 Å. There are five inequivalent Sb+2.89- sites. In the first Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the second Sb+2.89- site, Sb+2.89- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the third Sb+2.89- site, Sb+2.89- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the fourth Sb+2.89- site, Sb+2.89- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two equivalent Zn2+ atoms. In the fifth Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ZnSb)2 by Materials Project

CaZn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Sb3- atoms to form CaSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Ca–Sb bond lengths are 3.23 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.72 Å) and one longer (2.82 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2ZnSb2 by Materials Project

Ca2ZnSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.27 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.14–3.28 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.17–3.27 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.28 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.55 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the ninth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.12–3.32 Å. In the tenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.40 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.37 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.41 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.37 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with six CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.44 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.48 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.52 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.49 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Ca–Sb bond distances ranging from 3.23–3.45 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Zn–Sb bond distances ranging from 2.69–2.96 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Zn–Sb bond distances ranging from 2.66–2.86 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.96 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Zn–Sb bond distances ranging from 2.76–2.84 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Zn–Sb bond distances ranging from 2.75–2.86 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.88 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Zn–Sb bond distances ranging from 2.70–2.92 Å. In the ninth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are one shorter (2.58 Å) and two longer (2.64 Å) Zn–Sb bond lengths. There are eighteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the tenth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the eleventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the twelfth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the thirteenth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the fourteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form distorted edge-sharing SbCa6Zn pentagonal bipyramids. In the fifteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the sixteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the seventeenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms. In the eighteenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Zn2Sb9)2 by Materials Project

Ca21Zn4Sb18 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, corners with two ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with two ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.36 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, corners with two ZnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with three CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.47 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.12–3.87 Å. In the fifth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with ten CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with three ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with four CaSb6 octahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Ca–Sb bond distances ranging from 3.12–3.38 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with four CaSb7 pentagonal bipyramids, a cornercorner with one ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with two CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–75°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.64 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with three CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–71°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.52 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with eight CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with three ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Ca–Sb bond distances ranging from 3.11–3.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with three CaSb7 pentagonal bipyramids, a cornercorner with one ZnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with four CaSb6 octahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–75°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.40 Å. In the tenth Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with twelve CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two ZnSb4 tetrahedra, edges with two CaSb7 pentagonal bipyramids, faces with six CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Ca–Sb bond distances ranging from 3.28–3.59 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form CaSb7 pentagonal bipyramids that share corners with ten CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one ZnSb4 tetrahedra, edges with two CaSb7 pentagonal bipyramids, an edgeedge with one ZnSb4 tetrahedra, faces with six CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Ca–Sb bond distances ranging from 3.31–3.61 Å. In the twelfth 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 two CaSb7 pentagonal bipyramids, corners with two equivalent ZnSb4 tetrahedra, edges with two CaSb7 pentagonal bipyramids, an edgeedge with one ZnSb4 tetrahedra, and faces with eight CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Ca–Sb bond distances ranging from 3.06–3.73 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb+2.78- atoms to form ZnSb4 tetrahedra that share corners with eight CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one ZnSb4 tetrahedra, edges with five CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.86 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb+2.78- atoms to form ZnSb4 tetrahedra that share corners with eight CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one ZnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–96°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.79 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb+2.78- atoms to form ZnSb4 tetrahedra that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one ZnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are two shorter (2.79 Å) and two longer (2.81 Å) Zn–Sb bond lengths. There are fourteen inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Zn2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Zn2+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to seven Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.89 Å. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to five Ca2+, one Zn2+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.88 Å. In the seventh 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 2.97 Å. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.97 Å. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the tenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Zn2+ atom. In the eleventh Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Ca2+ and one Zn2+ atom. In the twelfth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the thirteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the fourteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗