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DOE OSTI2020

Materials Data on Sb3O2F5 by Materials Project

Sb3O2F5 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Sb3O2F5 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.97 Å) and two longer (2.14 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.00 Å. There are a spread of Sb–F bond distances ranging from 1.98–2.37 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.21 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.06–2.29 Å. The Sb–F bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3Au3F22 by Materials Project

Au3Sb3F22 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two Au3Sb3F22 ribbons oriented in the (0, 1, 0) direction. there are six inequivalent Au+4.33+ sites. In the first Au+4.33+ site, Au+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.06–2.17 Å. In the second Au+4.33+ site, Au+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.02–2.05 Å. In the third Au+4.33+ site, Au+4.33+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.07–2.11 Å. In the fourth Au+4.33+ site, Au+4.33+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.08–2.12 Å. In the fifth Au+4.33+ site, Au+4.33+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.06–2.16 Å. In the sixth Au+4.33+ site, Au+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.03–2.10 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–2.01 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–2.06 Å. In the fifth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. In the sixth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are forty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the thirty-first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Au+4.33+ atoms. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the thirty-seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the thirty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fortieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the forty-first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the forty-second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the forty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa4SnSb3 by Materials Project

KNa4SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to five Sb3- atoms to form distorted KSb5 trigonal bipyramids that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with two equivalent KSb5 trigonal bipyramids, corners with three equivalent NaSb4 trigonal pyramids, edges with two equivalent SnSb4 tetrahedra, edges with four NaSb4 tetrahedra, an edgeedge with one KSb5 trigonal bipyramid, and edges with two equivalent NaSb4 trigonal pyramids. There are a spread of K–Sb bond distances ranging from 3.49–3.72 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.20–3.55 Å. In the second Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with three equivalent SnSb4 tetrahedra, corners with five NaSb4 tetrahedra, corners with three equivalent KSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with two equivalent KSb5 trigonal bipyramids, and edges with two equivalent NaSb4 trigonal pyramids. There are a spread of Na–Sb bond distances ranging from 3.15–3.26 Å. In the third Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with three equivalent NaSb4 tetrahedra, corners with five equivalent SnSb4 tetrahedra, corners with three equivalent KSb5 trigonal bipyramids, corners with three equivalent NaSb4 trigonal pyramids, edges with two NaSb4 tetrahedra, edges with two equivalent KSb5 trigonal bipyramids, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.19–3.30 Å. In the fourth Na1+ site, Na1+ is bonded to four Sb3- atoms to form distorted NaSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra, corners with five NaSb4 tetrahedra, corners with three equivalent KSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, an edgeedge with one SnSb4 tetrahedra, edges with three NaSb4 tetrahedra, and edges with two equivalent KSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.28–3.68 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with eight NaSb4 tetrahedra, corners with two equivalent KSb5 trigonal bipyramids, corners with three equivalent NaSb4 trigonal pyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with two equivalent KSb5 trigonal bipyramids, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Sn–Sb bond distances ranging from 2.85–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to one K1+, four Na1+, and two equivalent Sn4+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSb6(S2I)4 by Materials Project

CdSb6(S2I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent SbS4I square pyramids and edges with four SbS4I square pyramids. There are a spread of Cd–S bond distances ranging from 2.71–2.84 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four S2- and one I1- atom to form distorted SbS4I square pyramids that share a cornercorner with one CdS6 octahedra, an edgeedge with one CdS6 octahedra, and edges with three SbS4I square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sb–S bond distances ranging from 2.51–3.21 Å. The Sb–I bond length is 3.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- and two equivalent I1- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.32 Å. There are one shorter (3.15 Å) and one longer (3.61 Å) Sb–I bond lengths. In the third Sb3+ site, Sb3+ is bonded to three S2- and two I1- atoms to form distorted SbS3I2 square pyramids that share an edgeedge with one CdS6 octahedra and edges with two equivalent SbS4I square pyramids. There are one shorter (2.48 Å) and two longer (2.59 Å) Sb–S bond lengths. There are one shorter (3.44 Å) and one longer (3.46 Å) Sb–I bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Cd2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cd2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Cd2+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Sb3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb3(PO5)2 by Materials Project

NaSb3(PO5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.73 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.28 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one SbO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.04–2.35 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.29 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.77 Å. In the fifth Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one SbO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.04–2.35 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.73 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO5 square pyramids. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. 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 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO5 square pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Sb3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Sb3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiSb3 by Materials Project

SiSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si4+ is bonded in a 12-coordinate geometry to twelve equivalent Sb+1.33- atoms. There are six shorter (3.23 Å) and six longer (3.30 Å) Si–Sb bond lengths. Sb+1.33- is bonded in a 12-coordinate geometry to four equivalent Si4+ and eight equivalent Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 3.07–3.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(AlSb3)2 by Materials Project

Yb5(AlSb3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent AlSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.47 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with five equivalent YbSb7 pentagonal bipyramids, corners with four equivalent AlSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, an edgeedge with one YbSb7 pentagonal bipyramid, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and a faceface with one YbSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.25 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four equivalent YbSb6 octahedra, corners with eight equivalent YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with four equivalent AlSb4 tetrahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–40°. There are two shorter (3.14 Å) and four longer (3.16 Å) Yb–Sb bond lengths. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with four equivalent YbSb6 octahedra, corners with four equivalent YbSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with four YbSb6 octahedra, and edges with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Al–Sb bond distances ranging from 2.70–2.83 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb+2.40+, one Al3+, and one Sb3- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four Yb+2.40+ and two equivalent Al3+ atoms. In the third Sb3- site, Sb3- is bonded to six Yb+2.40+ and one Al3+ atom to form a mixture of distorted edge, face, and corner-sharing SbYb6Al pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Sb3Os)4 by Materials Project

SmOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two samario molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPS4 by Materials Project

SbPS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two SbPS4 ribbons oriented in the (1, 0, 0) direction. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.10 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the seventeenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-first S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twenty-second S2- site, S2- is bonded in a distorted single-bond geometry to two Sb3+ and one P5+ atom. In the twenty-third S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(InSb3)2 by Materials Project

Yb5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Yb–Sb bond distances ranging from 3.25–3.58 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with five equivalent YbSb7 pentagonal bipyramids, corners with four equivalent InSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, an edgeedge with one YbSb7 pentagonal bipyramid, edges with two equivalent InSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and a faceface with one YbSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.26 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four equivalent YbSb6 octahedra, corners with eight equivalent YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–47°. There are two shorter (3.19 Å) and four longer (3.20 Å) Yb–Sb bond lengths. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent YbSb6 octahedra, corners with four equivalent YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four YbSb6 octahedra, and edges with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of In–Sb bond distances ranging from 2.86–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb+2.40+, one In3+, and one Sb3- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four Yb+2.40+ and two equivalent In3+ atoms. In the third Sb3- site, Sb3- is bonded to six Yb+2.40+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbYb6In pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, edges with two SbSe5Br octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–Se bond distances ranging from 2.68–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.64 Å) and two longer (2.84 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.61 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.64 Å) and two longer (2.87 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two Se2- and two Br1- atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.37 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.10 Å. The Sb–Br bond length is 3.39 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.09 Å. The Sb–Br bond length is 3.40 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SbTe2 by Materials Project

In3Sb1Te2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one In3Sb1Te2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to four equivalent Sb3- and two Te2- atoms to form a mixture of edge and corner-sharing InSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (3.12 Å) and two longer (3.13 Å) In–Sb bond lengths. There are one shorter (3.07 Å) and one longer (3.23 Å) In–Te bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a distorted single-bond geometry to one Sb3- and four equivalent Te2- atoms. The In–Sb bond length is 2.97 Å. There are a spread of In–Te bond distances ranging from 3.12–3.14 Å. In the third In+2.33+ site, In+2.33+ is bonded in a distorted single-bond geometry to one Sb3- and four equivalent Te2- atoms. The In–Sb bond length is 2.97 Å. There are a spread of In–Te bond distances ranging from 3.12–3.14 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to four equivalent Sb3- and two Te2- atoms to form a mixture of edge and corner-sharing InSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (3.12 Å) and two longer (3.13 Å) In–Sb bond lengths. There are one shorter (3.07 Å) and one longer (3.22 Å) In–Te bond lengths. In the fifth In+2.33+ site, In+2.33+ is bonded to one Sb3- and five Te2- atoms to form a mixture of edge and corner-sharing InSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The In–Sb bond length is 2.92 Å. There are a spread of In–Te bond distances ranging from 2.98–3.13 Å. In the sixth In+2.33+ site, In+2.33+ is bonded to one Sb3- and five Te2- atoms to form a mixture of edge and corner-sharing InSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The In–Sb bond length is 2.92 Å. There are a spread of In–Te bond distances ranging from 2.98–3.13 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with four equivalent SbIn6 octahedra, edges with four equivalent SbIn6 octahedra, edges with four equivalent TeIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the second Sb3- site, Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with four equivalent SbIn6 octahedra, edges with four equivalent SbIn6 octahedra, edges with four equivalent TeIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five In+2.33+ atoms to form TeIn5 square pyramids that share a cornercorner with one TeIn6 octahedra, corners with four equivalent TeIn5 square pyramids, edges with four equivalent SbIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share a cornercorner with one SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, a cornercorner with one TeIn5 square pyramid, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third Te2- site, Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share a cornercorner with one SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, a cornercorner with one TeIn5 square pyramid, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth Te2- site, Te2- is bonded to five In+2.33+ atoms to form TeIn5 square pyramids that share a cornercorner with one TeIn6 octahedra, corners with four equivalent TeIn5 square pyramids, edges with four equivalent SbIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H10C3NCl9 by Materials Project

CSbCl2CSbH4Cl(H2)4(CHCl)2CClCCl2SbHCl2SbCl2NHClNH2Cl(HCl)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one chloramine molecule, one chloramine molecule, one chlorine molecule, one chloromethane molecule, two chloromethane molecules, one dichloroantimony molecule, one dichloromethane molecule, two hydrochloric acid molecules, five hydrogen molecules, one CSbCl2 cluster, one CSbH4Cl cluster, and one SbHCl2 cluster. In the CSbCl2 cluster, C+1.33- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one Cl1- atom. The C–Sb bond length is 2.13 Å. The C–Cl bond length is 1.67 Å. Sb3+ is bonded in an L-shaped geometry to one C+1.33- and one Cl1- atom. The Sb–Cl bond length is 2.44 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.33- atom. In the CSbH4Cl cluster, C+1.33- is bonded in a distorted tetrahedral geometry to three H1+ and one Cl1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Cl bond length is 1.82 Å. Sb3+ is bonded in a distorted L-shaped geometry to one H1+ and one Cl1- atom. The Sb–H bond length is 1.73 Å. The Sb–Cl bond length is 2.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sb3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one C+1.33- and one Sb3+ atom. In the SbHCl2 cluster, Sb3+ is bonded in a T-shaped geometry to one H1+ and two Cl1- atoms. The Sb–H bond length is 1.82 Å. There are one shorter (2.50 Å) and one longer (2.86 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Sb3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi2Sb(PO4)2 by Materials Project

KLi2Sb(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six SbO6 octahedra, edges with two KO12 cuboctahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of K–O bond distances ranging from 2.98–3.29 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six SbO6 octahedra, edges with three KO12 cuboctahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of K–O bond distances ranging from 2.94–3.30 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.35 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.22 Å. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six SbO6 octahedra, edges with three KO12 cuboctahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of K–O bond distances ranging from 2.95–3.27 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.24 Å. There are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.14 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.19 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.13 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.13 Å. In the tenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.07 Å. In the eleventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.05 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with three KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.15–2.54 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.29–2.37 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with three KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.20–2.53 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.24–2.39 Å. In the fifth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with five KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.30–2.35 Å. In the sixth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.54 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with three KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, one Sb3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, one Sb3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb7(O2F3)3 by Materials Project

SbF3(SbOF)6 crystallizes in the orthorhombic Aem2 space group. The structure is one-dimensional and consists of two SbF3 ribbons oriented in the (1, 0, 0) direction and eight SbOF ribbons oriented in the (1, 0, 0) and (0, 0, 1) directions. In each SbF3 ribbon, Sb3+ is bonded in a 6-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.59 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In four of the SbOF ribbons, Sb3+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.01 Å) and one longer (2.02 Å) Sb–O bond lengths. The Sb–F bond length is 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb3+ atoms. F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In four of the SbOF ribbons, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. There are one shorter (2.03 Å) and one longer (2.44 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.08 Å) Sb–F bond lengths. In the second 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 2.00–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6SbS2 by Materials Project

Li6SbS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.01 Å. There are one shorter (2.47 Å) and two longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.85 Å. There are a spread of Li–S bond distances ranging from 2.39–2.68 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two equivalent Sb2- and one S2- atom. Both Li–Sb bond lengths are 2.66 Å. The Li–S bond length is 2.26 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb2- and two equivalent S2- atoms. There are one shorter (2.80 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.43 Å) and one longer (2.52 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.87 Å. There are one shorter (2.40 Å) and two longer (2.56 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.88 Å. There are a spread of Li–S bond distances ranging from 2.41–2.53 Å. Sb2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4SbO4 by Materials Project

Rb4SbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.13 Å. In the second Rb site, Rb is bonded to four O atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent SbO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.80–2.92 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.40 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.54 Å. Sb is bonded to four O atoms to form SbO4 tetrahedra that share corners with four equivalent RbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Rb and one Sb atom. In the second O site, O is bonded in a 6-coordinate geometry to five Rb and one Sb atom. In the third O site, O is bonded in a 5-coordinate geometry to five Rb and one Sb atom. In the fourth O site, O is bonded in a 6-coordinate geometry to five Rb and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSn3Sb4 by Materials Project

SrSn3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.38–3.69 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (3.00 Å) Sn–Sb bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (3.02 Å) Sn–Sb bond lengths. In the third Sn+3.33+ site, Sn+3.33+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.88 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Sr2+, one Sn+3.33+, and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 2.99 Å. In the second Sb3- site, Sb3- is bonded to two equivalent Sr2+ and three Sn+3.33+ atoms to form distorted SbSr2Sn3 trigonal bipyramids that share corners with three equivalent SbSr2Sn3 trigonal bipyramids, corners with two equivalent SbSrSn3 trigonal pyramids, edges with three SbSr2Sn3 trigonal bipyramids, and edges with two equivalent SbSrSn3 trigonal pyramids. In the third Sb3- site, Sb3- is bonded to one Sr2+ and three Sn+3.33+ atoms to form SbSrSn3 trigonal pyramids that share corners with six SbSr2Sn3 trigonal bipyramids, corners with two equivalent SbSrSn3 trigonal pyramids, and edges with two equivalent SbSr2Sn3 trigonal bipyramids. In the fourth Sb3- site, Sb3- is bonded to two equivalent Sr2+ and three Sn+3.33+ atoms to form distorted SbSr2Sn3 trigonal bipyramids that share corners with three equivalent SbSr2Sn3 trigonal bipyramids, corners with four equivalent SbSrSn3 trigonal pyramids, and edges with three SbSr2Sn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗