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DOE OSTI2020

Materials Data on MnSb4 by Materials Project

MnSb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded in a linear geometry to two equivalent Sb+0.50- atoms. Both Mn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb+0.50- sites. In the first Sb+0.50- site, Sb+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb+0.50- atom. The Sb–Sb bond length is 3.29 Å. In the second Sb+0.50- site, Sb+0.50- is bonded to six Sb+0.50- atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (3.02 Å) and four longer (3.08 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Mn2Sb9)2 by Materials Project

Ca21(Mn2Sb9)2 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 CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with three equivalent CaSb6 pentagonal pyramids, corners with three MnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, a faceface with one CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and faces with two equivalent CaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.39 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with four MnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–70°. There are a spread of Ca–Sb bond distances ranging from 3.24–3.50 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 3.06–3.73 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent CaSb6 pentagonal pyramids, corners with two MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, edges with two MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Ca–Sb bond distances ranging from 3.07–3.39 Å. In the fifth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with seven CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with two MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with three CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.45 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with three MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.45 Å. In the seventh 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 3.12–3.83 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 pentagonal pyramids that share corners with seven CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, a cornercorner with one MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and faces with two equivalent CaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.38 Å. In the ninth 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 3.11–3.72 Å. In the tenth 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 3.04–3.79 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form CaSb7 pentagonal bipyramids that share corners with four CaSb6 octahedra, corners with two equivalent CaSb6 pentagonal pyramids, a cornercorner with one MnSb4 tetrahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, faces with six CaSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ca–Sb bond distances ranging from 3.27–3.57 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 six CaSb6 octahedra, corners with two equivalent CaSb6 pentagonal pyramids, corners with two MnSb4 tetrahedra, an edgeedge with one CaSb7 pentagonal bipyramid, faces with four CaSb6 octahedra, faces with two equivalent CaSb6 pentagonal pyramids, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ca–Sb bond distances ranging from 3.29–3.67 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with seven CaSb6 octahedra, a cornercorner with one CaSb6 pentagonal pyramid, a cornercorner with one MnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.88 Å. In the second Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–95°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.79 Å. In the third Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, and an edgeedge with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Mn–Sb bond distances ranging from 2.76–2.80 Å. 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 eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to eight Ca2+ and one Mn2+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Ca2+ and two Mn2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Mn2+ atom. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 4-coordinate geometry to seven Ca2+ and two equivalent Mn2+ atoms. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the seventh 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 2.91 Å. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. 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 Sb+2.78- atom. The Sb–Sb bond length is 2.98 Å. In the eleventh Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the twelfth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the thirteenth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to five Ca2+, one Mn2+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.94 Å. In the fourteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six Ca2+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21(Mn2Sb9)2 by Materials Project

Sr21(Mn2Sb9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with three MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Sr–Sb bond distances ranging from 3.25–3.76 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with three MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with three SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Sr–Sb bond distances ranging from 3.33–3.58 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.28–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with eight SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, edges with two SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with three SrSb6 octahedra, a faceface with one SrSb7 pentagonal bipyramid, and a faceface with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.62 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.23–3.89 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.21–4.10 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two SrSb7 pentagonal bipyramids, a cornercorner with one MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with four SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Sr–Sb bond distances ranging from 3.27–3.54 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.27–3.89 Å. In the ninth Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form SrSb7 pentagonal bipyramids that share corners with six SrSb6 octahedra, a cornercorner with one MnSb4 tetrahedra, an edgeedge with one SrSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, faces with six SrSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Sr–Sb bond distances ranging from 3.40–3.83 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with six SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with four MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–74°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.81 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, edges with three SrSb6 octahedra, edges with two MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Sr–Sb bond distances ranging from 3.23–3.54 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form distorted SrSb7 pentagonal bipyramids that share corners with eight SrSb6 octahedra, corners with two MnSb4 tetrahedra, an edgeedge with one SrSb7 pentagonal bipyramid, faces with six SrSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Sr–Sb bond distances ranging from 3.44–3.78 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight SrSb6 octahedra, a cornercorner with one MnSb4 tetrahedra, edges with four SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, and faces with two SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mn–Sb bond distances ranging from 2.81–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, an edgeedge with one SrSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–94°. There are a spread of Mn–Sb bond distances ranging from 2.77–2.84 Å. In the third Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight SrSb6 octahedra, corners with two SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, and an edgeedge with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Mn–Sb bond distances ranging from 2.81–2.85 Å. There are fourteen inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to six Sr2+ and one Mn2+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Sr2+ and two Mn2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 4-coordinate geometry to seven Sr2+ and two equivalent Mn2+ atoms. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Sr2+ and one Mn2+ atom. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six Sr2+ and three Mn2+ atoms. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Mn2+ atom. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 5-coordinate geometry to five Sr2+, one Mn2+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.93 Å. In the tenth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the eleventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.97 Å. In the twelfth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.99 Å. In the thirteenth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the fourteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Mn2Sb9)2 by Materials Project

Ca21(Mn2Sb9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with four CaSb6 octahedra, a cornercorner with one CaSb6 pentagonal pyramid, corners with three MnSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, an edgeedge with one CaSb7 pentagonal bipyramid, faces with five CaSb6 octahedra, a faceface with one CaSb6 pentagonal pyramid, a faceface with one MnSb4 tetrahedra, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.65 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with three MnSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, edges with two CaSb6 octahedra, faces with two CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one CaSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.38 Å. In the third 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 3.18–3.67 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with four CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with three MnSb4 tetrahedra, a cornercorner with one CaSb5 trigonal bipyramid, edges with three CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, a faceface with one CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.35 Å. In the fifth 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 3.07–3.88 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent CaSb6 pentagonal pyramids, corners with two MnSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, edges with two equivalent CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, edges with two MnSb4 tetrahedra, an edgeedge with one CaSb5 trigonal bipyramid, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ca–Sb bond distances ranging from 3.04–3.43 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 pentagonal pyramids that share corners with seven CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, a cornercorner with one CaSb5 trigonal bipyramid, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.42 Å. In the eighth 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 3.07–3.49 Å. In the ninth Ca2+ site, Ca2+ is bonded to five Sb+2.78- atoms to form distorted CaSb5 trigonal bipyramids that share corners with nine CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, a cornercorner with one CaSb6 pentagonal pyramid, a cornercorner with one MnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, an edgeedge with one CaSb5 trigonal bipyramid, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–111°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.36 Å. In the tenth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent CaSb6 pentagonal pyramids, corners with three MnSb4 tetrahedra, corners with three equivalent CaSb5 trigonal bipyramids, edges with two CaSb6 octahedra, edges with two MnSb4 tetrahedra, a faceface with one CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one CaSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.51 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb6 pentagonal pyramids, corners with two equivalent CaSb5 trigonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two MnSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.55 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, corners with two equivalent CaSb6 pentagonal pyramids, edges with three CaSb6 octahedra, and an edgeedge with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are two shorter (2.78 Å) and two longer (2.80 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb6 pentagonal pyramids, and edges with two MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are two shorter (2.75 Å) and two longer (2.86 Å) Mn–Sb bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form distorted MnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, corners with two equivalent CaSb6 pentagonal pyramids, corners with two equivalent CaSb5 trigonal bipyramids, edges with four CaSb6 octahedra, and edges with two MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.77 Å) and two longer (2.80 Å) Mn–Sb bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six CaSb6 octahedra, edges with three CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, edges with two equivalent CaSb5 trigonal bipyramids, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–55°. There are two shorter (2.73 Å) and two longer (2.86 Å) Mn–Sb bond lengths. There are nine inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to six Ca2+ and one Mn2+ atom. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven Ca2+ and two Mn2+ atoms. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to five Ca2+ and two Mn2+ atoms. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Ca2+ and two Mn2+ atoms. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Mn2+ atom. 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 2.94 Å. In the ninth 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.

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Materials Data on Mn2CoNiSb2 by Materials Project

Mn2CoNiSb2 is Fluorite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent NiSb4 tetrahedra, corners with twelve MnSb4 tetrahedra, edges with three equivalent CoSb4 tetrahedra, and edges with three equivalent NiSb4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.61 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent CoSb4 tetrahedra, corners with twelve MnSb4 tetrahedra, edges with three equivalent CoSb4 tetrahedra, and edges with three equivalent NiSb4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.64 Å) Mn–Sb bond lengths. Co1+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with six equivalent CoSb4 tetrahedra, corners with six equivalent NiSb4 tetrahedra, and edges with six MnSb4 tetrahedra. All Co–Sb bond lengths are 2.61 Å. Ni1+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with six equivalent CoSb4 tetrahedra, corners with six equivalent NiSb4 tetrahedra, and edges with six MnSb4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, one Co1+, and three equivalent Ni1+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, three equivalent Co1+, and one Ni1+ atom.

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Materials Data on Mg5MnSb4 by Materials Project

Mg5MnSb4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Sb3- atoms to form MgSb6 octahedra that share corners with three equivalent MnSb4 tetrahedra, corners with nine MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six MgSb4 tetrahedra. There are three shorter (3.10 Å) and three longer (3.12 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded to six Sb3- atoms to form MgSb6 octahedra that share corners with three equivalent MnSb4 tetrahedra, corners with nine MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, edges with three equivalent MgSb4 tetrahedra, and edges with three equivalent MnSb4 tetrahedra. There are three shorter (3.10 Å) and three longer (3.12 Å) Mg–Sb bond lengths. In the third Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are three shorter (2.84 Å) and one longer (2.95 Å) Mg–Sb bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are three shorter (2.83 Å) and one longer (2.87 Å) Mg–Sb bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are three shorter (2.84 Å) and one longer (2.95 Å) Mg–Sb bond lengths. Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are three shorter (2.83 Å) and one longer (2.88 Å) Mn–Sb bond lengths. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Mg2+ and one Mn2+ atom to form distorted SbMg6Mn pentagonal bipyramids that share corners with three equivalent SbMg7 pentagonal bipyramids and edges with twelve SbMg4Mn3 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded to seven Mg2+ atoms to form a mixture of distorted corner and edge-sharing SbMg7 pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded to four Mg2+ and three equivalent Mn2+ atoms to form distorted SbMg4Mn3 pentagonal bipyramids that share corners with three equivalent SbMg7 pentagonal bipyramids and edges with twelve SbMg4Mn3 pentagonal bipyramids. In the fourth Sb3- site, Sb3- is bonded to seven Mg2+ atoms to form distorted SbMg7 pentagonal bipyramids that share corners with three equivalent SbMg6Mn pentagonal bipyramids and edges with twelve SbMg7 pentagonal bipyramids.

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Materials Data on NaMnSb by Materials Project

NaMnSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with twelve equivalent MnSb4 tetrahedra, corners with four equivalent NaSb5 trigonal bipyramids, edges with four equivalent MnSb4 tetrahedra, and edges with eight equivalent NaSb5 trigonal bipyramids. There are one shorter (3.25 Å) and four longer (3.28 Å) Na–Sb bond lengths. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with twelve equivalent NaSb5 trigonal bipyramids, edges with four equivalent MnSb4 tetrahedra, and edges with four equivalent NaSb5 trigonal bipyramids. All Mn–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Mn2+ atoms.

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Materials Data on Sr(MnSb)2 by Materials Project

Sr(MnSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Sb3- atoms to form SrSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent SrSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Sr–Sb bond lengths are 3.38 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent SrSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent SrSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are three shorter (2.77 Å) and one longer (2.78 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Sr2+ and four equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing SbSr3Mn4 pentagonal bipyramids.

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Materials Data on Ca(MnSb)2 by Materials Project

CaMn2Sb2 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 MnSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Ca–Sb bond lengths are 3.23 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are three shorter (2.75 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Mn4 pentagonal bipyramids.

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Materials Data on Yb(MnSb)2 by Materials Project

YbMn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Yb–Sb bond lengths are 3.21 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.74 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Mn4 pentagonal bipyramids.

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Materials Data on Eu(MnSb)2 by Materials Project

EuMn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Sb3- atoms to form EuSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent EuSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Eu–Sb bond lengths are 3.28 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent EuSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent EuSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.76 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Eu2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbEu3Mn4 pentagonal bipyramids.

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Materials Data on LiMnSb by Materials Project

LiMnSb is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent LiSb4 tetrahedra, corners with twelve equivalent MnSb4 tetrahedra, edges with two equivalent MnSb4 tetrahedra, and edges with four equivalent LiSb4 tetrahedra. All Li–Sb bond lengths are 2.84 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with two equivalent LiSb4 tetrahedra, and edges with four equivalent MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.74 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mn2+ atoms.

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Materials Data on MnCoSb by Materials Project

CoMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent CoSb4 tetrahedra, corners with twelve equivalent MnSb4 tetrahedra, and edges with six equivalent CoSb4 tetrahedra. All Mn–Sb bond lengths are 2.59 Å. Co1+ is bonded to four equivalent Sb3- atoms to form CoSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with twelve equivalent CoSb4 tetrahedra, and edges with six equivalent MnSb4 tetrahedra. All Co–Sb bond lengths are 2.59 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Co1+ atoms.

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Materials Data on Sr14MnSb11 by Materials Project

Sr14MnSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.73- atoms. There are a spread of Sr–Sb bond distances ranging from 3.35–3.56 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.73- atoms to form SrSb6 octahedra that share corners with four SrSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.47 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.73- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.58 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Sr–Sb bond distances ranging from 3.32–3.89 Å. Mn2+ is bonded to four equivalent Sb+2.73- atoms to form MnSb4 tetrahedra that share corners with twelve SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. All Mn–Sb bond lengths are 2.79 Å. There are four inequivalent Sb+2.73- sites. In the first Sb+2.73- site, Sb+2.73- is bonded in a 10-coordinate geometry to eight Sr2+ and two equivalent Sb+2.73- atoms. Both Sb–Sb bond lengths are 3.31 Å. In the second Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the third Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Sr2+ and one Mn2+ atom. In the fourth Sb+2.73- site, Sb+2.73- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.73- atom.

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Materials Data on Ca14MnSb11 by Materials Project

Ca14MnSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.73- atoms to form CaSb6 octahedra that share corners with four CaSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.28 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.73- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.38 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ca–Sb bond distances ranging from 3.19–3.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ca–Sb bond distances ranging from 3.17–3.79 Å. Mn2+ is bonded to four equivalent Sb+2.73- atoms to form MnSb4 tetrahedra that share corners with twelve CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. All Mn–Sb bond lengths are 2.71 Å. There are four inequivalent Sb+2.73- sites. In the first Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the second Sb+2.73- site, Sb+2.73- is bonded in a 10-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.73- site, Sb+2.73- is bonded in a 8-coordinate geometry to eight Ca2+ atoms.

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Materials Data on Ce4Mn3Sb8 by Materials Project

Ce4Mn3Sb8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of Ce–Sb bond distances ranging from 3.26–3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of Ce–Sb bond distances ranging from 3.24–3.32 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.66 Å. There are four inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Mn2+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Mn2+ atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.10 Å. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms.

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Materials Data on La4Mn3Sb8 by Materials Project

La4Mn3Sb8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.39 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.74 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.72 Å. There are three inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.13 Å. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.25- atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 7-coordinate geometry to four equivalent La3+ and three Mn2+ atoms.

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Materials Data on La4Mn3Sb8 by Materials Project

La4Mn3Sb8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.43 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.40 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.80 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.63 Å. There are four inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.13 Å. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+2.25- atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Mn2+ atoms.

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