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DOE OSTI2020

Materials Data on Sb3PO7 by Materials Project

Sb3PO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one SbO5 square pyramid and corners with three PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.79 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.19 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.73 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.81 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.78 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.66 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.09 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.72 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sb3+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to four Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to two equivalent Sb3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are two shorter (1.99 Å) and four longer (2.07 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form distorted edge-sharing SbO6 octahedra. There are four shorter (2.34 Å) and two longer (2.40 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2GaSb3 by Materials Project

Hf2GaSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to two equivalent Ga and seven Sb atoms. Both Hf–Ga bond lengths are 3.00 Å. There are a spread of Hf–Sb bond distances ranging from 2.98–3.09 Å. Ga is bonded to four equivalent Hf and four equivalent Sb atoms to form distorted GaHf4Sb4 hexagonal bipyramids that share corners with four equivalent GaHf4Sb4 hexagonal bipyramids, edges with four equivalent SbHf4Ga4 hexagonal bipyramids, and faces with four equivalent GaHf4Sb4 hexagonal bipyramids. All Ga–Sb bond lengths are 2.78 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five equivalent Hf atoms. In the second Sb site, Sb is bonded to four equivalent Hf and four equivalent Ga atoms to form distorted SbHf4Ga4 hexagonal bipyramids that share corners with four equivalent SbHf4Ga4 hexagonal bipyramids, edges with four equivalent GaHf4Sb4 hexagonal bipyramids, and faces with four equivalent SbHf4Ga4 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu16Sb11 by Materials Project

Eu16Sb11 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are nine inequivalent Eu+2.06+ sites. In the first Eu+2.06+ site, Eu+2.06+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with seven EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with two EuSb6 octahedra, an edgeedge with one EuSb4 tetrahedra, edges with two EuSb5 trigonal bipyramids, and faces with five EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of Eu–Sb bond distances ranging from 3.34–3.53 Å. In the second Eu+2.06+ site, Eu+2.06+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with seven EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with two EuSb6 octahedra, an edgeedge with one EuSb4 tetrahedra, edges with two EuSb5 trigonal bipyramids, and faces with five EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of Eu–Sb bond distances ranging from 3.32–3.53 Å. In the third Eu+2.06+ site, Eu+2.06+ is bonded to four Sb3- atoms to form EuSb4 trigonal pyramids that share corners with eight EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, edges with two EuSb6 octahedra, edges with two EuSb5 trigonal bipyramids, and an edgeedge with one EuSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–93°. There are a spread of Eu–Sb bond distances ranging from 3.18–3.29 Å. In the fourth Eu+2.06+ site, Eu+2.06+ is bonded to four Sb3- atoms to form EuSb4 tetrahedra that share corners with twelve EuSb6 octahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, and edges with four EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are two shorter (3.18 Å) and two longer (3.33 Å) Eu–Sb bond lengths. In the fifth Eu+2.06+ site, Eu+2.06+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with seven EuSb6 octahedra, corners with two equivalent EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with two EuSb6 octahedra, an edgeedge with one EuSb5 trigonal bipyramid, an edgeedge with one EuSb4 trigonal pyramid, faces with three EuSb6 octahedra, and faces with two equivalent EuSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of Eu–Sb bond distances ranging from 3.20–3.75 Å. In the sixth Eu+2.06+ site, Eu+2.06+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with seven EuSb6 octahedra, corners with two equivalent EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with two EuSb6 octahedra, an edgeedge with one EuSb5 trigonal bipyramid, an edgeedge with one EuSb4 trigonal pyramid, faces with three EuSb6 octahedra, and faces with two equivalent EuSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of Eu–Sb bond distances ranging from 3.21–3.73 Å. In the seventh Eu+2.06+ site, Eu+2.06+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are two shorter (3.26 Å) and two longer (3.33 Å) Eu–Sb bond lengths. In the eighth Eu+2.06+ site, Eu+2.06+ is bonded to five Sb3- atoms to form EuSb5 trigonal bipyramids that share corners with eight EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with three equivalent EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with three EuSb6 octahedra, edges with two EuSb5 trigonal bipyramids, an edgeedge with one EuSb4 trigonal pyramid, and faces with two equivalent EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 3–59°. There are a spread of Eu–Sb bond distances ranging from 3.28–3.55 Å. In the ninth Eu+2.06+ site, Eu+2.06+ is bonded to five Sb3- atoms to form EuSb5 trigonal bipyramids that share corners with eight EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with three equivalent EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with three EuSb6 octahedra, edges with two EuSb5 trigonal bipyramids, an edgeedge with one EuSb4 trigonal pyramid, and faces with two equivalent EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Eu–Sb bond distances ranging from 3.27–3.57 Å. There are seven inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Eu+2.06+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the seventh Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Eu+2.06+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11AlSb9 by Materials Project

Yb11AlSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Yb+2.18+ sites. In the first Yb+2.18+ site, Yb+2.18+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.93 Å. In the second Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with eight YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, faces with five YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Yb–Sb bond distances ranging from 3.08–3.83 Å. In the third Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three equivalent YbSb7 pentagonal bipyramids, faces with five YbSb6 octahedra, faces with two equivalent YbSb7 pentagonal bipyramids, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Yb–Sb bond distances ranging from 3.08–3.65 Å. In the fourth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with eight YbSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three YbSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, a faceface with one YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Yb–Sb bond distances ranging from 3.09–3.40 Å. In the fifth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five YbSb6 octahedra, corners with three YbSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with five YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Yb–Sb bond distances ranging from 3.05–3.39 Å. In the sixth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Yb–Sb bond distances ranging from 3.05–3.60 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with four YbSb6 octahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.77 Å) and two longer (2.80 Å) Al–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one Al3+ atom. In the third Sb3- site, Sb3- is bonded in a 2-coordinate geometry to eight Yb+2.18+ and one Sb3- atom. The Sb–Sb bond length is 2.86 Å. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to eight Yb+2.18+ and one Al3+ atom. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to eight Yb+2.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ni4Sb by Materials Project

Mn3Ni4Sb crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn, eight Ni, and two equivalent Sb atoms. Both Mn–Mn bond lengths are 2.81 Å. There are four shorter (2.58 Å) and four longer (2.60 Å) Mn–Ni bond lengths. Both Mn–Sb bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to two equivalent Mn and eight Ni atoms. There are a spread of Mn–Ni bond distances ranging from 2.51–2.66 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to eight Ni and two equivalent Sb atoms. There are a spread of Mn–Ni bond distances ranging from 2.56–2.74 Å. Both Mn–Sb bond lengths are 2.83 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to six Mn and two equivalent Sb atoms. Both Ni–Sb bond lengths are 2.65 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six Mn and two equivalent Sb atoms. Both Ni–Sb bond lengths are 2.66 Å. Sb is bonded to four Mn and eight Ni atoms to form a mixture of corner, edge, and face-sharing SbMn4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6BSb by Materials Project

Mg6BSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one B and two equivalent Sb atoms. The Mg–B bond length is 2.47 Å. There are one shorter (3.23 Å) and one longer (3.34 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Sb bond lengths are 3.43 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.49 Å. Both Mg–Sb bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 2.99 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Sb is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing SbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Sb by Materials Project

RbMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Sb atoms to form a mixture of face and corner-sharing RbMg10Sb2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.49–3.58 Å. Both Rb–Sb bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, three Mg, and two equivalent Sb atoms. There are two shorter (3.35 Å) and one longer (3.36 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. There are four shorter (3.20 Å) and two longer (3.37 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Rb, two equivalent Mg, and one Sb atom. The Mg–Sb bond length is 3.02 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.53 Å. Sb is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Sb2As by Materials Project

Sr5Sb2As crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sb and one As atom to form a mixture of distorted corner, edge, and face-sharing SrSb4As square pyramids. There are two shorter (3.42 Å) and two longer (3.45 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.33 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to four equivalent Sb and one As atom. There are two shorter (3.52 Å) and two longer (3.56 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.11 Å. In the third Sr site, Sr is bonded in a 4-coordinate geometry to three equivalent Sb and two equivalent As atoms. There are a spread of Sr–Sb bond distances ranging from 3.54–3.93 Å. There are one shorter (3.12 Å) and one longer (3.32 Å) Sr–As bond lengths. In the fourth Sr site, Sr is bonded to four equivalent Sb and one As atom to form a mixture of distorted corner, edge, and face-sharing SrSb4As trigonal bipyramids. There are two shorter (3.46 Å) and two longer (3.53 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.15 Å. Sb is bonded in a 9-coordinate geometry to nine Sr atoms. As is bonded to seven Sr atoms to form distorted edge-sharing AsSr7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Sb by Materials Project

Mg6CeSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.42 Å. There are one shorter (3.31 Å) and one longer (3.37 Å) Mg–Ce bond lengths. Both Mg–Sb bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Sb2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Sb2 cuboctahedra, edges with four equivalent MgMg10Sb2 cuboctahedra, faces with two equivalent CeMg10Sb2 cuboctahedra, and faces with four MgCe2Mg10 cuboctahedra. There are four shorter (3.14 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.40 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.35 Å. Both Mg–Ce bond lengths are 3.32 Å. There are one shorter (3.14 Å) and one longer (3.54 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with six equivalent MgMg10Sb2 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeMg10Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.39 Å. Ce is bonded to ten Mg and two equivalent Sb atoms to form distorted CeMg10Sb2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Sb2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Sb2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Ce–Sb bond lengths are 3.18 Å. Sb is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZr(SbRh)2 by Materials Project

HfZr(RhSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Rh and four Sb atoms. There are one shorter (2.74 Å) and three longer (2.82 Å) Hf–Rh bond lengths. There are one shorter (2.80 Å) and three longer (2.81 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Rh and four Sb atoms. There are one shorter (2.82 Å) and three longer (2.84 Å) Zr–Rh bond lengths. There are three shorter (2.83 Å) and one longer (2.85 Å) Zr–Sb bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to one Hf and three equivalent Zr atoms to form distorted RhHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve RhHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Rh site, Rh is bonded to three equivalent Hf and one Zr atom to form distorted RhHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve RhHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent RhHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six RhHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent RhHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six RhHfZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Sb by Materials Project

KMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Sb atoms to form KMg10Sb2 cuboctahedra that share corners with four equivalent SbK2Mg10 cuboctahedra, corners with six equivalent KMg10Sb2 cuboctahedra, corners with eight equivalent MgK2Mg8Sb2 cuboctahedra, edges with two equivalent SbK2Mg10 cuboctahedra, edges with four equivalent MgK2Mg8Sb2 cuboctahedra, faces with two equivalent KMg10Sb2 cuboctahedra, faces with two equivalent SbK2Mg10 cuboctahedra, and faces with four equivalent MgK2Mg8Sb2 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.30–3.42 Å. Both K–Sb bond lengths are 3.31 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Sb atoms to form distorted MgK2Mg8Sb2 cuboctahedra that share corners with four equivalent KMg10Sb2 cuboctahedra, corners with four equivalent SbK2Mg10 cuboctahedra, corners with ten equivalent MgK2Mg8Sb2 cuboctahedra, edges with two equivalent KMg10Sb2 cuboctahedra, edges with two equivalent MgK2Mg8Sb2 cuboctahedra, edges with two equivalent SbK2Mg10 cuboctahedra, faces with two equivalent KMg10Sb2 cuboctahedra, faces with two equivalent SbK2Mg10 cuboctahedra, and faces with four equivalent MgK2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.34 Å. There are one shorter (3.38 Å) and one longer (3.44 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Mg, and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.25 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and four equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.33 Å. Sb is bonded to two equivalent K and ten Mg atoms to form SbK2Mg10 cuboctahedra that share corners with four equivalent KMg10Sb2 cuboctahedra, corners with six equivalent SbK2Mg10 cuboctahedra, corners with eight equivalent MgK2Mg8Sb2 cuboctahedra, edges with two equivalent KMg10Sb2 cuboctahedra, edges with four equivalent MgK2Mg8Sb2 cuboctahedra, faces with two equivalent KMg10Sb2 cuboctahedra, faces with two equivalent SbK2Mg10 cuboctahedra, and faces with four equivalent MgK2Mg8Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sb by Materials Project

Mg5Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent SbMg10 cuboctahedra, edges with ten MgMg8Sb4 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. All Mg–Sb bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with twenty-two MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with six equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to eight Mg and two equivalent Sb atoms to form distorted MgMg8Sb2 cuboctahedra that share corners with six equivalent SbMg10 cuboctahedra, corners with sixteen MgMg10Sb2 cuboctahedra, edges with three equivalent SbMg10 cuboctahedra, edges with nine MgMg8Sb4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Sb bond lengths are 3.17 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eight equivalent SbMg10 cuboctahedra, corners with fourteen MgMg8Sb2 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with thirteen MgMg8Sb2 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Sb bond lengths are 3.20 Å. Sb is bonded to ten Mg atoms to form distorted SbMg10 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg8Sb4 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZr(CoSb)2 by Materials Project

HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are one shorter (2.76 Å) and three longer (2.80 Å) Hf–Co bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are three shorter (2.81 Å) and one longer (2.82 Å) Zr–Co bond lengths. All Zr–Sb bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to one Hf and three equivalent Zr atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Co site, Co is bonded to three equivalent Hf and one Zr atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent CoHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent CoHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Sn2Sb)2 by Materials Project

Zr3(Sn2Sb)2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to six Sn and four equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.23 Å. There are a spread of Zr–Sb bond distances ranging from 3.01–3.24 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to eight Sn and two equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.24 Å. Both Zr–Sb bond lengths are 3.01 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.26 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, one Sn, and four equivalent Sb atoms. There are a spread of Sn–Sb bond distances ranging from 3.05–3.24 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, three equivalent Sn, and two equivalent Sb atoms. Both Sn–Sb bond lengths are 3.05 Å. Sb is bonded in a 10-coordinate geometry to five Zr and five Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5GeSb2 by Materials Project

Ce5GeSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Ge and four equivalent Sb atoms. There are one shorter (3.05 Å) and one longer (3.62 Å) Ce–Ge bond lengths. There are two shorter (3.22 Å) and two longer (3.24 Å) Ce–Sb bond lengths. In the second Ce site, Ce is bonded to one Ge and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing CeGeSb4 square pyramids. The Ce–Ge bond length is 3.16 Å. There are two shorter (3.25 Å) and two longer (3.26 Å) Ce–Sb bond lengths. In the third Ce site, Ce is bonded to one Ge and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing CeGeSb4 trigonal bipyramids. The Ce–Ge bond length is 2.98 Å. There are two shorter (3.23 Å) and two longer (3.27 Å) Ce–Sb bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Ge and three equivalent Sb atoms. There are one shorter (2.99 Å) and one longer (3.18 Å) Ce–Ge bond lengths. There are a spread of Ce–Sb bond distances ranging from 3.37–3.41 Å. Ge is bonded in a 7-coordinate geometry to eight Ce atoms. Sb is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Sb3As by Materials Project

Mn4Sb3As is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three equivalent Sb+1.67- and three equivalent As3- atoms to form a mixture of distorted edge, corner, and face-sharing MnSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. All Mn–Sb bond lengths are 2.73 Å. All Mn–As bond lengths are 2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+1.67- atoms to form MnSb6 octahedra that share corners with twelve MnSb3As3 octahedra, edges with six equivalent MnSb6 octahedra, and faces with two MnSb3As3 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.70 Å) and three longer (2.71 Å) Mn–Sb bond lengths. There are two inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms. As3- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Sb by Materials Project

RbMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Sb atoms to form RbMg10Sb2 cuboctahedra that share corners with four equivalent SbRb2Mg10 cuboctahedra, corners with six equivalent RbMg10Sb2 cuboctahedra, corners with eight equivalent MgRb2Mg8Sb2 cuboctahedra, edges with two equivalent SbRb2Mg10 cuboctahedra, edges with four equivalent MgRb2Mg8Sb2 cuboctahedra, faces with two equivalent RbMg10Sb2 cuboctahedra, faces with two equivalent SbRb2Mg10 cuboctahedra, and faces with four equivalent MgRb2Mg8Sb2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.37–3.49 Å. Both Rb–Sb bond lengths are 3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Sb atoms to form distorted MgRb2Mg8Sb2 cuboctahedra that share corners with four equivalent RbMg10Sb2 cuboctahedra, corners with four equivalent SbRb2Mg10 cuboctahedra, corners with ten equivalent MgRb2Mg8Sb2 cuboctahedra, edges with two equivalent RbMg10Sb2 cuboctahedra, edges with two equivalent MgRb2Mg8Sb2 cuboctahedra, edges with two equivalent SbRb2Mg10 cuboctahedra, faces with two equivalent RbMg10Sb2 cuboctahedra, faces with two equivalent SbRb2Mg10 cuboctahedra, and faces with four equivalent MgRb2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.42 Å. There are one shorter (3.41 Å) and one longer (3.53 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, three Mg, and two equivalent Sb atoms. The Mg–Mg bond length is 3.26 Å. Both Mg–Sb bond lengths are 3.26 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to six Mg and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.38 Å. Sb is bonded to two equivalent Rb and ten Mg atoms to form distorted SbRb2Mg10 cuboctahedra that share corners with four equivalent RbMg10Sb2 cuboctahedra, corners with six equivalent SbRb2Mg10 cuboctahedra, corners with eight equivalent MgRb2Mg8Sb2 cuboctahedra, edges with two equivalent RbMg10Sb2 cuboctahedra, edges with four equivalent MgRb2Mg8Sb2 cuboctahedra, faces with two equivalent RbMg10Sb2 cuboctahedra, faces with two equivalent SbRb2Mg10 cuboctahedra, and faces with four equivalent MgRb2Mg8Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗