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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(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↗
DOE OSTI2020

Materials Data on Co5Sb15I by Materials Project

Co5Sb15I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two ISb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.54 Å. In the second Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent ISb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.54 Å. In the third Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one ISb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.52–2.56 Å. In the fourth Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent ISb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the fifth Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent ISb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the sixth Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.53 Å) and two longer (2.54 Å) Co–Sb bond lengths. There are twenty inequivalent Sb+0.60- sites. In the first Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the second Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the third Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.40 Å. In the fourth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the sixth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the seventh Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the eighth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the ninth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the tenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eleventh Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the twelfth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the thirteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the fourteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the fifteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the sixteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the seventeenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the eighteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the nineteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the twentieth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.36 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to twelve Sb+0.60- atoms to form ISb12 cuboctahedra that share faces with eight CoSb6 octahedra. In the second I1- site, I1- is bonded to twelve Sb+0.60- atoms to form ISb12 cuboctahedra that share faces with eight CoSb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3(PO4)4 by Materials Project

Sb3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.77 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to four O2- atoms to form distorted SbO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the seventh Sb+4.33+ site, Sb+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the eighth Sb+4.33+ site, Sb+4.33+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.22 Å. In the ninth Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.36 Å. There are twelve inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO5 square pyramid, and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the eighth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the ninth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the tenth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. In the twelfth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Sb+4.33+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb+4.33+ and one P+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+4.33+ and one P+4.75+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba3Sb4 by Materials Project

K2Ba3Sb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.72 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.43–4.05 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.99 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–3.71 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.63–4.06 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.10 Å. In the seventh K1+ site, K1+ is bonded to five Sb2- atoms to form KSb5 trigonal bipyramids that share corners with two equivalent BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 square pyramid, and an edgeedge with one BaSb5 trigonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.52–3.92 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.02 Å. In the ninth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.52–3.87 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.88 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.59–3.88 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.68 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.40–4.02 Å. In the fourteenth K1+ site, K1+ is bonded to five Sb2- atoms to form distorted KSb5 square pyramids that share a cornercorner with one BaSb6 octahedra, an edgeedge with one BaSb6 octahedra, and a faceface with one BaSb5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of K–Sb bond distances ranging from 3.58–3.91 Å. In the fifteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.79 Å. In the sixteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.43–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.41–3.64 Å. In the third Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 square pyramids that share corners with two equivalent BaSb6 octahedra and an edgeedge with one KSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.82 Å. In the fourth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.47–3.76 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb2- atoms to form distorted BaSb6 octahedra that share a cornercorner with one KSb5 square pyramid, corners with two equivalent BaSb5 square pyramids, corners with two equivalent BaSb5 trigonal bipyramids, and an edgeedge with one KSb5 square pyramid. There are a spread of Ba–Sb bond distances ranging from 3.51–3.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.71 Å. In the eighth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.44–3.57 Å. In the ninth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent KSb5 trigonal bipyramids, corners with two BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 trigonal bipyramid, and a faceface with one BaSb5 trigonal bipyramid. There are a spread of Ba–Sb bond distances ranging from 3.44–3.56 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.39–3.69 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.40–3.72 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.42–3.99 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–4.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.76 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.88 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.66 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.39–3.97 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.37–4.05 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent BaSb6 octahedra and a faceface with one KSb5 square pyramid. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.92 Å. In the twentieth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with three BaSb5 trigonal bipyramids, an edgeedge with one KSb5 trigonal bipyramid, and edges with two BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.40–3.99 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.38–3.83 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.75 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.67 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.52–3.65 Å. There are thirty-two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the third Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.96 Å. In the fifth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.05 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.02 Å. In the seventh Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) Sb–Sb bond lengths. In the eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the ninth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the tenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the eleventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the twelfth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the fourteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, four Ba2+, and one Sb2- atom. In the fifteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to five K1+ and three Ba2+ atoms. In the sixteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+ and four Ba2+ atoms. In the seventeenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+ and six Ba2+ atoms. In the eighteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+ and five Ba2+ atoms. In the nineteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the twentieth Sb2- site, Sb2- is bonded in a distorted pentagonal bipyramidal geometry to two K1+ and five Ba2+ atoms. In the twenty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.06 Å. In the twenty-second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. Both Sb–Sb bond lengths are 2.95 Å. In the twenty-fourth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Sb–Sb bond lengths. In the twenty-fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.96 Å. In the twenty-sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.97 Å. In the twenty-seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-ninth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirtieth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. In the thirty-second Sb

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(Sb7Te12)2 by Materials Project

Yb3(Sb7Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.14–3.73 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.09–3.38 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.18–3.64 Å. There are fourteen inequivalent Sb+2.79+ sites. In the first Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of Sb–Te bond distances ranging from 2.90–3.54 Å. In the second Sb+2.79+ site, Sb+2.79+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.84–3.12 Å. In the third Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, corners with two equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Sb–Te bond distances ranging from 2.87–3.52 Å. In the fourth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Sb–Te bond distances ranging from 2.91–3.20 Å. In the fifth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Sb–Te bond distances ranging from 2.95–3.32 Å. In the sixth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–74°. There are a spread of Sb–Te bond distances ranging from 2.88–3.49 Å. In the seventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the eighth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with seven SbTe6 octahedra, corners with three equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the ninth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the tenth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 square pyramids. The corner-sharing octahedra tilt angles range from 41–89°. There are a spread of Sb–Te bond distances ranging from 2.89–3.29 Å. In the eleventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with eleven SbTe6 octahedra, corners with two equivalent SbTe5 square pyramids, and faces with two SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 37–76°. There are a spread of Sb–Te bond distances ranging from 2.94–3.43 Å. In the twelfth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 trigonal bipyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Sb–Te bond distances ranging from 2.96–3.36 Å. In the thirteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 pentagonal pyramids that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Sb–Te bond distances ranging from 3.06–3.23 Å. In the fourteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.48 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal pyramidal geometry to two Yb3+ and two Sb+2.79+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Yb3+ and two Sb+2.79+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Yb3+ and three Sb+2.79+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fourteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the sixteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Yb3+ and three Sb+2.79+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twentieth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sb+2.79+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Sb7Te12)2 by Materials Project

Sm3(Sb7Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with three SbTe6 pentagonal pyramids, an edgeedge with one SbTe6 octahedra, and edges with two SbTe6 pentagonal pyramids. There are a spread of Sm–Te bond distances ranging from 3.12–3.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.10–3.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.18–3.50 Å. There are fourteen inequivalent Sb+2.79+ sites. In the first Sb+2.79+ site, Sb+2.79+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.96–3.58 Å. In the second Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 pentagonal pyramids that share a cornercorner with one SbTe6 octahedra, a cornercorner with one SmTe7 pentagonal bipyramid, corners with three equivalent SbTe6 pentagonal pyramids, an edgeedge with one SmTe7 pentagonal bipyramid, an edgeedge with one SbTe6 pentagonal pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–Te bond distances ranging from 2.87–3.50 Å. In the third Sb+2.79+ site, Sb+2.79+ is bonded in a distorted octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.96–3.39 Å. In the fourth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 pentagonal pyramids, an edgeedge with one SmTe7 pentagonal bipyramid, and a faceface with one SbTe6 pentagonal pyramid. There are a spread of Sb–Te bond distances ranging from 2.88–3.36 Å. In the fifth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing SbTe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–80°. There are a spread of Sb–Te bond distances ranging from 2.93–3.43 Å. In the sixth Sb+2.79+ site, Sb+2.79+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.95–3.53 Å. In the seventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 pentagonal pyramids that share corners with two equivalent SbTe6 octahedra, corners with two equivalent SmTe7 pentagonal bipyramids, corners with four SbTe6 pentagonal pyramids, and an edgeedge with one SmTe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–Te bond distances ranging from 2.96–3.38 Å. In the eighth Sb+2.79+ site, Sb+2.79+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.82–2.96 Å. In the ninth Sb+2.79+ site, Sb+2.79+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.85–3.55 Å. In the tenth Sb+2.79+ site, Sb+2.79+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.97–3.62 Å. In the eleventh Sb+2.79+ site, Sb+2.79+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.86–3.63 Å. In the twelfth Sb+2.79+ site, Sb+2.79+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.92–3.10 Å. In the thirteenth Sb+2.79+ site, Sb+2.79+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.84–3.46 Å. In the fourteenth Sb+2.79+ site, Sb+2.79+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.88–3.51 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms. In the third Te2- site, Te2- is bonded to four Sb+2.79+ atoms to form distorted corner-sharing TeSb4 trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm3+ and four Sb+2.79+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to five Sb+2.79+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sm3+ and two Sb+2.79+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and three Sb+2.79+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Sm3+ and four Sb+2.79+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the twelfth Te2- site, Te2- is bonded to four Sb+2.79+ atoms to form distorted corner-sharing TeSb4 trigonal pyramids. In the thirteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Sm3+ and two Sb+2.79+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Sb+2.79+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and one Sb+2.79+ atom. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Sm3+ and two Sb+2.79+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Sb+2.79+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSb3O8 by Materials Project

NbSb3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.87–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.87–2.14 Å. There are twelve inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.64 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.61 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. In the fourth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the fifth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.64 Å. In the sixth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.60 Å. In the seventh Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.62 Å. In the eighth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.64 Å. In the ninth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the tenth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the eleventh Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.63 Å. In the twelfth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.60 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Sb+3.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Sb+3.67+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb+3.67+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Fe2Sb3 by Materials Project

Zr3Fe2Sb3 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and six Sb atoms. Both Zr–Fe bond lengths are 2.81 Å. There are a spread of Zr–Sb bond distances ranging from 3.00–3.10 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Fe and six Sb atoms. Both Zr–Fe bond lengths are 2.78 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.15 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to five Fe and six Sb atoms. There are a spread of Zr–Fe bond distances ranging from 2.82–3.43 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.11 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and six Sb atoms. Both Zr–Fe bond lengths are 2.74 Å. There are a spread of Zr–Sb bond distances ranging from 3.00–3.11 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to three Fe and six Sb atoms. There are two shorter (2.81 Å) and one longer (2.85 Å) Zr–Fe bond lengths. There are a spread of Zr–Sb bond distances ranging from 2.99–3.21 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to three Fe and six Sb atoms. There are two shorter (2.78 Å) and one longer (2.82 Å) Zr–Fe bond lengths. There are a spread of Zr–Sb bond distances ranging from 2.99–3.19 Å. In the seventh Zr site, Zr is bonded in a 8-coordinate geometry to two Fe and six Sb atoms. There are one shorter (2.75 Å) and one longer (3.25 Å) Zr–Fe bond lengths. There are a spread of Zr–Sb bond distances ranging from 2.92–3.08 Å. In the eighth Zr site, Zr is bonded in a 7-coordinate geometry to one Fe and six Sb atoms. The Zr–Fe bond length is 2.75 Å. There are a spread of Zr–Sb bond distances ranging from 2.96–3.12 Å. In the ninth Zr site, Zr is bonded in a 7-coordinate geometry to one Fe and six Sb atoms. The Zr–Fe bond length is 2.74 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.12 Å. In the tenth Zr site, Zr is bonded in a 7-coordinate geometry to one Fe and six Sb atoms. The Zr–Fe bond length is 2.76 Å. There are a spread of Zr–Sb bond distances ranging from 2.94–3.06 Å. In the eleventh Zr site, Zr is bonded in a 8-coordinate geometry to four Fe and six Sb atoms. There are a spread of Zr–Fe bond distances ranging from 2.78–3.21 Å. There are a spread of Zr–Sb bond distances ranging from 2.95–3.14 Å. In the twelfth Zr site, Zr is bonded in a 8-coordinate geometry to four Fe and six Sb atoms. There are a spread of Zr–Fe bond distances ranging from 2.79–3.19 Å. There are a spread of Zr–Sb bond distances ranging from 2.94–3.17 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to three Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.57–2.66 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.57–2.66 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.51–2.65 Å. In the fourth Fe site, Fe is bonded in a 7-coordinate geometry to three Zr and four Sb atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Fe–Sb bond lengths. In the fifth Fe site, Fe is bonded in a 7-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.52–2.58 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.58–2.65 Å. In the seventh Fe site, Fe is bonded in a 7-coordinate geometry to three Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.58–2.67 Å. In the eighth Fe site, Fe is bonded in a 7-coordinate geometry to five Zr and four Sb atoms. There are three shorter (2.60 Å) and one longer (2.67 Å) Fe–Sb bond lengths. There are twelve inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two equivalent Fe atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two equivalent Fe atoms. In the fifth Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the sixth Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the seventh Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms. In the eighth Sb site, Sb is bonded in a 10-coordinate geometry to six Zr and four Fe atoms. In the ninth Sb site, Sb is bonded in a 10-coordinate geometry to six Zr and four Fe atoms. In the tenth Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms. In the eleventh Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms. In the twelfth Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Sb7H2Xe3F59 by Materials Project

(XeF5)3Hg2Sb7H2F44 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six XeF5 clusters and one Hg2Sb7H2F44 sheet oriented in the (0, 1, 1) direction. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is one shorter (1.96 Å) and four longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the Hg2Sb7H2F44 sheet, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.51 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.61 Å. There are seven inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the fourth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.94 Å. In the fifth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the sixth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.95 Å. In the seventh Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. In the second H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.54 Å) H–F bond length. There are forty-four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the eighth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the ninth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the sixteenth F site, F is bonded in a distorted water-like geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-eighth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the thirtieth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-first F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-fourth F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the thirty-fifth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-ninth F site, F is bonded in a linear geometry to one Hg and one Sb atom. In the fortieth F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-first F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the forty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-fourth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Sb11Br4 by Materials Project

La7Sb11Br4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six Sb+1.55- and three Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.37–3.50 Å. There are two shorter (3.03 Å) and one longer (3.50 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.55- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.48 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four Sb+1.55- and four Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.41 Å. There are two shorter (3.02 Å) and two longer (3.06 Å) La–Br bond lengths. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.55- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.44 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to six Sb+1.55- and three Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.33–3.44 Å. There are one shorter (3.12 Å) and two longer (3.22 Å) La–Br bond lengths. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to six Sb+1.55- and three Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.47 Å. There are one shorter (3.10 Å) and two longer (3.22 Å) La–Br bond lengths. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.55- atoms. There are a spread of La–Sb bond distances ranging from 3.30–3.44 Å. There are eleven inequivalent Sb+1.55- sites. In the first Sb+1.55- site, Sb+1.55- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the third Sb+1.55- site, Sb+1.55- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the fourth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. There are two shorter (3.04 Å) and two longer (3.21 Å) Sb–Sb bond lengths. In the fifth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.23 Å. In the sixth Sb+1.55- site, Sb+1.55- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.55- atoms. In the seventh Sb+1.55- site, Sb+1.55- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.19 Å. In the eighth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.07 Å. In the ninth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. In the tenth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. There are two shorter (3.03 Å) and two longer (3.21 Å) Sb–Sb bond lengths. In the eleventh Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share a cornercorner with one SbO4 trigonal pyramid and edges with three SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.17 Å. In the second Sb site, Sb is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the third Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.12 Å. In the fourth Sb site, Sb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Sb–O bond lengths. In the fifth Sb site, Sb is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the sixth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share a cornercorner with one SbO4 trigonal pyramid and edges with three SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the seventh Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the eighth Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.17 Å. In the ninth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.22 Å. In the tenth Sb site, Sb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.63 Å. In the eleventh Sb site, Sb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.69 Å. In the twelfth Sb site, Sb is bonded to four O atoms to form distorted corner-sharing SbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–68°. There are a spread of Sb–O bond distances ranging from 1.95–2.59 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Sb atoms. In the fourth O site, O is bonded in a water-like geometry to two Sb atoms. In the fifth O site, O is bonded in a water-like geometry to two Sb atoms. In the sixth O site, O is bonded in a water-like geometry to two Sb atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the ninth O site, O is bonded in a water-like geometry to two Sb atoms. In the tenth O site, O is bonded in a water-like geometry to two Sb atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Sb atoms. In the twelfth O site, O is bonded in a water-like geometry to two Sb atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to three Sb atoms. In the fourteenth O site, O is bonded in a water-like geometry to two Sb atoms. In the fifteenth O site, O is bonded in a water-like geometry to two Sb atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Sb atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to three Sb atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to three Sb atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Sb atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the twenty-third O site, O is bonded in a water-like geometry to two Sb atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sb5Pd6 by Materials Project

Ce3Pd6Sb5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.67 Å. There are four shorter (3.29 Å) and two longer (3.32 Å) Ce–Sb bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.24–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.28 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the fifth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.27 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. There are twelve inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.06 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. Both Pd–Pd bond lengths are 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.74 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are two shorter (2.69 Å) and two longer (2.80 Å) Pd–Sb bond lengths. In the ninth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the tenth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the eleventh Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.80 Å. In the twelfth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. There are ten inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the sixth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the seventh Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the eighth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the ninth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the tenth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K10In5Sb9 by Materials Project

K10In5Sb9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.78- atoms to form distorted KSb6 octahedra that share corners with five InSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, an edgeedge with one KSb5 trigonal bipyramid, and a faceface with one KSb5 square pyramid. There are a spread of K–Sb bond distances ranging from 3.59–4.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.57–4.07 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.77 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to seven Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.62–4.20 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.51–3.92 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.88 Å. In the seventh K1+ site, K1+ is bonded to five Sb+2.78- atoms to form distorted KSb5 trigonal bipyramids that share a cornercorner with one KSb5 square pyramid, corners with two equivalent InSb4 tetrahedra, an edgeedge with one KSb6 octahedra, edges with three InSb4 tetrahedra, and an edgeedge with one KSb5 trigonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.63–3.75 Å. In the eighth K1+ site, K1+ is bonded to five Sb+2.78- atoms to form distorted KSb5 square pyramids that share corners with five InSb4 tetrahedra, a cornercorner with one KSb5 trigonal bipyramid, an edgeedge with one InSb4 tetrahedra, and a faceface with one KSb6 octahedra. There are a spread of K–Sb bond distances ranging from 3.41–3.78 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.77–3.99 Å. In the tenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.55–4.02 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three Sb+2.78- atoms. There are one shorter (2.93 Å) and two longer (3.06 Å) In–Sb bond lengths. In the second In3+ site, In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with two equivalent KSb6 octahedra, corners with two equivalent KSb5 square pyramids, edges with two equivalent InSb4 tetrahedra, and edges with two equivalent KSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of In–Sb bond distances ranging from 2.91–2.99 Å. In the third In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three Sb+2.78- atoms. There are a spread of In–Sb bond distances ranging from 2.98–3.01 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with two equivalent KSb5 square pyramids, corners with two equivalent KSb5 trigonal bipyramids, an edgeedge with one KSb6 octahedra, edges with two equivalent InSb4 tetrahedra, and an edgeedge with one KSb5 trigonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.92–3.01 Å. In the fifth In3+ site, In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with three equivalent KSb6 octahedra, a cornercorner with one KSb5 square pyramid, an edgeedge with one KSb5 square pyramid, and an edgeedge with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of In–Sb bond distances ranging from 2.91–2.99 Å. There are nine inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 10-coordinate geometry to eight K1+ and two In3+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six K1+, two In3+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six K1+ and two In3+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+2.78- atoms. The Sb–Sb bond length is 2.90 Å. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven K1+ and two In3+ atoms. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six K1+, two In3+, and one Sb+2.78- atom. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to five K1+ and three In3+ atoms. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six K1+ and three In3+ atoms. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven K1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4F15 by Materials Project

Sb4F15 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two Sb4F15 ribbons oriented in the (0, 1, 0) direction. there are eight inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.29 Å. In the second Sb site, Sb is bonded in a 6-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.34 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.28 Å. In the fourth Sb site, Sb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.63 Å. In the fifth Sb site, Sb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.56 Å. In the sixth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. In the seventh Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.94 Å. In the eighth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.95 Å. There are thirty inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a distorted single-bond geometry to two Sb atoms. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the ninth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a linear geometry to two Sb atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-first F site, F is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the twenty-second F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirtieth F site, F is bonded in a distorted single-bond geometry to two Sb atoms.

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge9(Sb5Te12)2 by Materials Project

Ge9(Sb5Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ge–Te bond distances ranging from 2.80–3.42 Å. In the second Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.46 Å. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four equivalent GeTe6 octahedra, edges with six SbTe6 octahedra, and edges with four equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ge–Te bond distances ranging from 2.88–3.33 Å. In the fourth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ge–Te bond distances ranging from 2.85–3.31 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with four equivalent GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ge–Te bond distances ranging from 2.68–3.38 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.42 Å. In the seventh Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with four SbTe6 octahedra, corners with four equivalent GeTe5 square pyramids, edges with two equivalent SbTe6 octahedra, and edges with four equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 82–84°. There are a spread of Ge–Te bond distances ranging from 2.65–3.24 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ge–Te bond distances ranging from 2.77–3.43 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ge–Te bond distances ranging from 2.85–3.36 Å. There are ten inequivalent Sb+1.20+ sites. In the first Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with five SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Sb–Te bond distances ranging from 2.87–3.29 Å. In the second Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Sb–Te bond distances ranging from 2.81–3.40 Å. In the third Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Sb–Te bond distances ranging from 2.82–3.37 Å. In the fourth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one GeTe6 octahedra, corners with five SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.79–3.45 Å. In the fifth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Sb–Te bond distances ranging from 2.86–3.34 Å. In the sixth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Sb–Te bond distances ranging from 2.93–3.19 Å. In the seventh Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with two equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sb–Te bond distances ranging from 2.82–3.44 Å. In the eighth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Sb–Te bond distances ranging from 2.83–3.38 Å. In the ninth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Sb–Te bond distances ranging from 2.78–3.52 Å. In the tenth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sb–Te bond distances ranging from 3.03–3.15 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two equivalent Sb+1.20+ atoms. In the third Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Ge4+ and two equivalent Sb+1.20+ atoms. In the fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra and a cornercorner with one TeGeSb4 square pyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the fifth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe4Sb2 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the sixth Te2- site, Te2- is bonded to four Ge4+ and two equivalent Sb+1.20+ atoms to form corner-sharing TeGe4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share corners with four equivalent TeGeSb4 square pyramids, edges with two equivalent TeGe4Sb2 octahedra, and edges with six TeGeSb4 square pyramids. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and two equivalent Sb+1.20+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted square co-planar geometry to four Sb+1.20+ atoms. In the tenth Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to three Ge4+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+1.20+ atom. In the thirteenth Te2- site, Te2- is bonded to four Ge4+ and one Sb+1.20+ atom to form TeGe4Sb square pyramids that share corners with six TeGeSb4 square pyramids, edges with four equivalent TeGe4Sb2 octahedra, and edges with two equivalent TeGeSb4 square pyramids. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the sixteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the nineteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, corners with two equivalent TeGeSb4 square pyramids, and edges with six TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. In the twentieth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-second Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the twenty-third Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share corners with three TeGe4Sb2 octahedra, corners with six TeGeSb4 square pyramids, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–87°. In the twenty-fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Sb5 by Materials Project

Ho2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Ho–Sb bond distances ranging from 3.09–3.35 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Ho–Sb bond distances ranging from 3.12–3.31 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Ho–Sb bond distances ranging from 3.17–3.31 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Ho–Sb bond distances ranging from 3.18–3.91 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Ho3+ and four Sb+1.20- atoms. There are two shorter (3.01 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Ho3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Ho3+ and three Sb+1.20- atoms. There are one shorter (2.89 Å) and two longer (3.03 Å) Sb–Sb bond lengths. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Ho3+ and four Sb+1.20- atoms. There are two shorter (2.94 Å) and two longer (3.18 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to one Ho3+ and six Sb+1.20- atoms. There are two shorter (3.38 Å) and one longer (3.39 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Ho3+ and four Sb+1.20- atoms. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Ho3+ and three Sb+1.20- atoms. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Ho3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.00 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded to six Ho3+ atoms to form distorted face-sharing SbHo6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Ho3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗