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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↗
DOE OSTI2020

Materials Data on Dy2Sb5 by Materials Project

Dy2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.10–3.36 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.13–3.32 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.18–3.32 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.19–3.90 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 Dy3+ and four Sb+1.20- atoms. There are two shorter (3.00 Å) and two longer (3.17 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Dy3+ 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 Dy3+ and three Sb+1.20- atoms. There are one shorter (2.88 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 Dy3+ 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 Dy3+ and six Sb+1.20- atoms. There are one shorter (3.42 Å) and two longer (3.43 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ 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 Dy3+ 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 Dy3+ 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 Dy3+ atoms to form distorted face-sharing SbDy6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Sb5 by Materials Project

Tb2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.14–3.34 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.19–3.89 Å. In the third Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.20–3.36 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.12–3.36 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Tb3+ 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 second Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four 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 7-coordinate geometry to five Tb3+ and two equivalent Sb+1.20- atoms. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Tb3+ and three Sb+1.20- atoms. There are two shorter (2.95 Å) and one longer (3.45 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Tb3+ and four Sb+1.20- atoms. There are two shorter (2.99 Å) and two longer (3.20 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. There are two shorter (2.99 Å) and two longer (3.08 Å) Sb–Sb bond lengths. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.21 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded to six Tb3+ atoms to form distorted face-sharing SbTb6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to one Tb3+ and six Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb11S18 by Materials Project

Sb11S18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sb+3.27+ sites. In the first Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with six SbS6 octahedra, edges with three SbS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–87°. There are a spread of Sb–S bond distances ranging from 2.49–3.01 Å. In the second Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with three SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sb–S bond distances ranging from 2.47–3.18 Å. In the third Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sb–S bond distances ranging from 2.47–2.87 Å. In the fourth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Sb–S bond distances ranging from 2.52–2.78 Å. In the fifth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with eight SbS6 octahedra, edges with two SbS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–88°. There are a spread of Sb–S bond distances ranging from 2.48–2.96 Å. In the sixth Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, edges with six SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–S bond distances ranging from 2.59–3.20 Å. In the seventh Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–S bond distances ranging from 2.49–3.13 Å. In the eighth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sb–S bond distances ranging from 2.47–2.83 Å. In the ninth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Sb–S bond distances ranging from 2.46–2.85 Å. In the tenth Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share a cornercorner with one SbS6 octahedra, corners with four SbS5 square pyramids, edges with two SbS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sb–S bond distances ranging from 2.50–3.15 Å. In the eleventh Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, edges with six SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–S bond distances ranging from 2.62–2.97 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sb+3.27+ atoms to form distorted edge-sharing SSb6 octahedra. In the second S2- site, S2- is bonded in a water-like geometry to two Sb+3.27+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the sixth S2- site, S2- is bonded to five Sb+3.27+ atoms to form distorted edge-sharing SSb5 square pyramids. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sb+3.27+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the ninth S2- site, S2- is bonded in an L-shaped geometry to two Sb+3.27+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge13Sb13Te32 by Materials Project

Ge13Sb13Te32 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.77–3.50 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.32 Å. In the third Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share a cornercorner with one GeTe6 octahedra, corners with four SbTe6 octahedra, an edgeedge with one GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–81°. There are a spread of Ge–Te bond distances ranging from 2.75–3.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.29 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ge–Te bond distances ranging from 2.83–3.32 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.33 Å. In the seventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ge–Te bond distances ranging from 2.73–3.42 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.36 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share edges with four GeTe6 octahedra, edges with seven SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. There are a spread of Ge–Te bond distances ranging from 2.93–3.12 Å. In the tenth Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with two GeTe6 octahedra, corners with three SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. There are a spread of Ge–Te bond distances ranging from 2.71–3.31 Å. In the eleventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, an edgeedge with one GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ge–Te bond distances ranging from 2.89–3.25 Å. In the twelfth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ge–Te bond distances ranging from 2.82–3.24 Å. In the thirteenth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ge–Te bond distances ranging from 2.82–3.34 Å. There are thirteen inequivalent Sb+0.92+ sites. In the first Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with two SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sb–Te bond distances ranging from 2.95–3.19 Å. In the second Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sb–Te bond distances ranging from 3.02–3.14 Å. In the third Sb+0.92+ site, Sb+0.92+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.79–3.57 Å. In the fourth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Sb–Te bond distances ranging from 2.90–3.38 Å. In the fifth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Sb–Te bond distances ranging from 2.82–3.52 Å. In the sixth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Sb–Te bond distances ranging from 2.88–3.35 Å. In the seventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Sb–Te bond distances ranging from 2.92–3.30 Å. In the eighth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Sb–Te bond distances ranging from 2.84–3.55 Å. In the ninth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe5 square pyramids, edges with three GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the tenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.82–3.39 Å. In the eleventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two GeTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Sb–Te bond distances ranging from 2.85–3.47 Å. In the twelfth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Sb–Te bond distances ranging from 2.86–3.51 Å. In the thirteenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.84–3.38 Å. There are thirty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ge4+ and two Sb+0.92+ atoms to form distorted TeGe3Sb2 square pyramids that share corners with two TeGe3Sb3 octahedra, corners with four TeGeSb4 square pyramids, an edgeedge with one TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedral tilt angles are 87°. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and three Sb+0.92+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and three Sb+0.92+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+0.92+ atoms to form distorted TeGeSb4 square pyramids that share corners with five TeGe2Sb3 square pyramids, edges with three TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. In the eighth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with six TeGeSb4 square pyramids, edges with three TeGe3Sb3 octahedra, and an edgeedge with one TeGe2Sb3 square pyramid. In the ninth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with four TeGe2Sb3 square pyramids, edges with two TeGe3Sb3 octahedra, and edges with four TeGeSb4 square pyramids. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the eleventh Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form TeGe2Sb3 square pyramids that share corners with four TeGe3Sb3 octahedra, corners with two TeGe2Sb3 square pyramids, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedra tilt angles range from 12–14°. In the twelfth Te2- site, Te2- is bonded to four Ge4+ and one Sb+0.92+ atom to form distorted TeGe4Sb square pyramids that share

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Sb5 by Materials Project

Sm2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.23–3.34 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.39 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.24–3.43 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.18–3.38 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (2.97 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.20 Å. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (3.04 Å) and two longer (3.17 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Sm3+ and three Sb+1.20- atoms. The Sb–Sb bond length is 2.86 Å. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.26 Å. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the eighth Sb+1.20- site, Sb+1.20- is bonded to six Sm3+ atoms to form distorted face-sharing SbSm6 pentagonal pyramids. In the ninth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Sb+1.20- atoms. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 3-coordinate geometry to three Sb+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb7F29 by Materials Project

Sb7F29 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sb7F29 ribbons oriented in the (1, 0, 0) direction. there are seven inequivalent Sb+4.14+ sites. In the first Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form distorted corner-sharing SbF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Sb–F bond distances ranging from 1.89–2.34 Å. In the second Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the third Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. In the fourth Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.88–2.03 Å. In the fifth Sb+4.14+ site, Sb+4.14+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.34 Å. In the sixth Sb+4.14+ site, Sb+4.14+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.72 Å. In the seventh Sb+4.14+ site, Sb+4.14+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. There are twenty-nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.14+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb+4.14+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the tenth F1- site, F1- is bonded in a distorted linear geometry to two Sb+4.14+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.14+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.14+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to two Sb+4.14+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li34(YSb2)13 by Materials Project

Li34(YSb2)13 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.26 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.30 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.16 Å. In the fourth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.12 Å) and three longer (3.21 Å) Li–Sb bond lengths. In the fifth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.02 Å) and three longer (3.30 Å) Li–Sb bond lengths. In the sixth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with three equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with three equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are three shorter (3.03 Å) and three longer (3.31 Å) Li–Sb bond lengths. In the seventh Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.71 Å) and one longer (2.83 Å) Li–Sb bond lengths. In the eighth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.16 Å) and three longer (3.19 Å) Li–Sb bond lengths. In the ninth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.70 Å) and one longer (2.91 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (3.13 Å) and three longer (3.20 Å) Li–Sb bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.16 Å) and three longer (3.17 Å) Li–Sb bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to six Sb+2.81- atoms to form LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two YSb6 octahedra, and faces with six LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.15 Å) and three longer (3.18 Å) Li–Sb bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.86 Å) Li–Sb bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.70 Å) and one longer (2.88 Å) Li–Sb bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are three shorter (2.69 Å) and one longer (2.92 Å) Li–Sb bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.72 Å) and one longer (2.89 Å) Li–Sb bond lengths. In the twentieth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are three shorter (2.72 Å) and one longer (2.82 Å) Li–Sb bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are three shorter (2.71 Å) and one longer (2.81 Å) Li–Sb bond lengths. In the twenty-second Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are three shorter (2.70 Å) and one longer (2.89 Å) Li–Sb bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.70 Å) and one longer (2.82 Å) Li–Sb bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the twenty-fifth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent YSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are three shorter (2.71 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb+2.81- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six equivalent

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(CoSb3)20 by Materials Project

In(CoSb3)20 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co sites. In the first Co site, Co is bonded to six Sb atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one InSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. In the second Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the third Co site, Co is bonded to six equivalent Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.54 Å. In the fourth Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.52–2.55 Å. In the fifth Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the sixth Co site, Co is bonded to six Sb atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent InSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Co–Sb bond lengths are 2.54 Å. In is bonded to twelve Sb atoms to form InSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are ten shorter (3.39 Å) and two longer (3.40 Å) In–Sb bond lengths. There are eighteen inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the second Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the third Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the fourth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the fifth Sb site, Sb is bonded in a distorted bent 120 degrees geometry to two Co and one In atom. In the sixth Sb site, Sb is bonded in a 2-coordinate geometry to two Co and one In atom. In the seventh Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the eighth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the ninth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the tenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the eleventh Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the twelfth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the thirteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the fourteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co and one In atom. In the fifteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the sixteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the seventeenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the eighteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4MnSb9 by Materials Project

Pr4MnSb9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.48 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.78 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.27–3.55 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.26–3.46 Å. Mn2+ is bonded to six Sb+1.56- atoms to form edge-sharing MnSb6 octahedra. There are a spread of Mn–Sb bond distances ranging from 2.78–2.93 Å. There are ten inequivalent Sb+1.56- sites. In the first Sb+1.56- site, Sb+1.56- is bonded in a 2-coordinate geometry to three Pr3+, two equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the second Sb+1.56- site, Sb+1.56- is bonded in a 3-coordinate geometry to two Pr3+, three equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.28 Å. In the third Sb+1.56- site, Sb+1.56- is bonded to six Pr3+ atoms to form distorted face-sharing SbPr6 pentagonal pyramids. In the fourth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. There are two shorter (3.13 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the fifth Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four equivalent Pr3+ and four equivalent Sb+1.56- atoms. In the sixth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the seventh Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the eighth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb+1.56- atoms. In the ninth Sb+1.56- site, Sb+1.56- is bonded in a 5-coordinate geometry to four Pr3+, one Mn2+, and two equivalent Sb+1.56- atoms. In the tenth Sb+1.56- site, Sb+1.56- is bonded in a 7-coordinate geometry to five Pr3+ and two equivalent Sb+1.56- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6ZnSb15 by Materials Project

La6ZnSb15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.48 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.47 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.61 Å. Zn2+ is bonded in a 4-coordinate geometry to six Sb+1.33- atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–3.33 Å. There are ten inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 3.08–3.12 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are one shorter (3.05 Å) and one longer (3.09 Å) Sb–Sb bond lengths. In the third Sb+1.33- site, Sb+1.33- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Zn2+, and five Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 2.99–3.25 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.33- atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the fifth Sb+1.33- site, Sb+1.33- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 1-coordinate geometry to three La3+, one Zn2+, and four Sb+1.33- atoms. In the seventh Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.33- atoms. In the eighth Sb+1.33- site, Sb+1.33- is bonded in a 2-coordinate geometry to four equivalent La3+, two equivalent Zn2+, and two equivalent Sb+1.33- atoms. There are one shorter (3.08 Å) and one longer (3.42 Å) Sb–Sb bond lengths. In the ninth Sb+1.33- site, Sb+1.33- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.33- atoms. There are one shorter (3.00 Å) and one longer (3.26 Å) Sb–Sb bond lengths. In the tenth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four La3+ and four Sb+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Sb by Materials Project

Nb2Sb crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to one Nb and two Sb atoms. The Nb–Nb bond length is 2.73 Å. There are one shorter (2.79 Å) and one longer (2.85 Å) Nb–Sb bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to one Nb and four Sb atoms. The Nb–Nb bond length is 2.72 Å. There are a spread of Nb–Sb bond distances ranging from 2.93–3.51 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.89–3.16 Å. In the fourth Nb site, Nb is bonded in a 8-coordinate geometry to four Nb and four Sb atoms. There are one shorter (2.90 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.92–3.03 Å. In the fifth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.76–2.94 Å. There are a spread of Nb–Sb bond distances ranging from 2.93–3.00 Å. In the sixth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.78–2.94 Å. There are a spread of Nb–Sb bond distances ranging from 2.94–2.98 Å. In the seventh Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are one shorter (2.81 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.91–2.99 Å. In the eighth Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and three Sb atoms. There are a spread of Nb–Sb bond distances ranging from 2.96–2.99 Å. In the ninth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are one shorter (2.78 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.92–2.98 Å. In the tenth Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and three Sb atoms. There are a spread of Nb–Sb bond distances ranging from 2.94–2.97 Å. In the eleventh Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and three Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.69–2.94 Å. There are a spread of Nb–Sb bond distances ranging from 2.89–3.01 Å. In the twelfth Nb site, Nb is bonded in a 8-coordinate geometry to four Nb and four Sb atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are a spread of Nb–Sb bond distances ranging from 2.87–3.09 Å. In the thirteenth Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and three Sb atoms. There are a spread of Nb–Sb bond distances ranging from 2.93–2.98 Å. In the fourteenth Nb site, Nb is bonded in a 3-coordinate geometry to two Nb and three Sb atoms. There are one shorter (2.91 Å) and two longer (2.93 Å) Nb–Sb bond lengths. There are seven inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to seven Nb and three Sb atoms. There are two shorter (2.94 Å) and one longer (3.34 Å) Sb–Sb bond lengths. In the second Sb site, Sb is bonded in a 6-coordinate geometry to six Nb and three Sb atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb site, Sb is bonded in a 8-coordinate geometry to six Nb atoms. In the fourth Sb site, Sb is bonded in a 12-coordinate geometry to six Nb atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to six Nb atoms. In the sixth Sb site, Sb is bonded in a 8-coordinate geometry to six Nb atoms. In the seventh Sb site, Sb is bonded in a 9-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗