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DOE OSTI2020

Materials Data on Ba5Cd2Sb5F by Materials Project

Ba5Cd2Sb5F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.60- atoms to form BaSb6 octahedra that share edges with two equivalent BaSb6 octahedra and edges with four equivalent CdSb4 tetrahedra. There are two shorter (3.50 Å) and four longer (3.51 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded in a bent 120 degrees geometry to six Sb+2.60- and two equivalent F1- atoms. There are four shorter (3.79 Å) and two longer (3.94 Å) Ba–Sb bond lengths. Both Ba–F bond lengths are 2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.60- atoms. There are two shorter (3.54 Å) and four longer (3.60 Å) Ba–Sb bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to five Sb+2.60- and one F1- atom. There are a spread of Ba–Sb bond distances ranging from 3.50–3.59 Å. The Ba–F bond length is 2.71 Å. Cd2+ is bonded to four Sb+2.60- atoms to form CdSb4 tetrahedra that share corners with three equivalent CdSb4 tetrahedra and edges with two equivalent BaSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.96–3.11 Å. There are three inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Cd2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Cd2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.85 Å. F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cd2Sb5F by Materials Project

Sr5Cd2Sb5F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted bent 120 degrees geometry to six Sb+2.60- and two equivalent F1- atoms. There are two shorter (3.60 Å) and four longer (3.65 Å) Sr–Sb bond lengths. Both Sr–F bond lengths are 2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.60- atoms. There are two shorter (3.43 Å) and four longer (3.48 Å) Sr–Sb bond lengths. In the third Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to five Sb+2.60- and one F1- atom. There are a spread of Sr–Sb bond distances ranging from 3.34–3.45 Å. The Sr–F bond length is 2.54 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.60- atoms to form SrSb6 octahedra that share edges with two equivalent SrSb6 octahedra and edges with four equivalent CdSb4 tetrahedra. There are four shorter (3.33 Å) and two longer (3.36 Å) Sr–Sb bond lengths. Cd2+ is bonded to four Sb+2.60- atoms to form CdSb4 tetrahedra that share corners with three equivalent CdSb4 tetrahedra and edges with two equivalent SrSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.90–3.01 Å. There are three inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Cd2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Cd2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six Sr2+, one Cd2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.86 Å. F1- is bonded to four Sr2+ atoms to form corner-sharing FSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb4S7O by Materials Project

RbSb4S7O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbSb4S7O sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to five S+1.86- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.51–3.63 Å. The Rb–O bond length is 3.31 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.14 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted see-saw-like geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.15 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S+1.86- atoms. There are two shorter (2.44 Å) and one longer (2.75 Å) Sb–S bond lengths. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S+1.86- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are seven inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the second S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.17 Å. In the third S+1.86- site, S+1.86- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fourth S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to one Sb+3.50+ and one O2- atom. The S–O bond length is 1.52 Å. In the sixth S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.20 Å. In the seventh S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to three Sb+3.50+ atoms. O2- is bonded in a distorted single-bond geometry to one Rb1+ and three S+1.86- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sb4S7O by Materials Project

K2Sb4S7O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.71 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent SbS5 square pyramids, an edgeedge with one KS6 octahedra, and edges with two equivalent SbS5 square pyramids. There are a spread of K–S bond distances ranging from 3.15–3.29 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent KS6 octahedra, edges with two equivalent KS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 24–89°. There are a spread of Sb–S bond distances ranging from 2.45–3.10 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.92 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.84 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.10 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three K1+, two Sb+3.50+, and two equivalent O2- atoms. There are one shorter (3.21 Å) and one longer (3.24 Å) S–O bond lengths. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded to two equivalent K1+ and two Sb+3.50+ atoms to form SK2Sb2 trigonal pyramids that share a cornercorner with one SK2Sb3 square pyramid, edges with two equivalent SK2Sb3 square pyramids, and an edgeedge with one SK2Sb2 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+ and two Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded to two K1+ and three Sb+3.50+ atoms to form distorted SK2Sb3 square pyramids that share a cornercorner with one SK2Sb2 trigonal pyramid, an edgeedge with one SK2Sb3 square pyramid, and edges with two equivalent SK2Sb2 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sb+3.50+ atoms. O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and three S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNdSb4 by Materials Project

NdPrSb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.49 Å. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.48 Å. There are three inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to two equivalent Nd3+, two equivalent Pr3+, and four equivalent Sb+1.50- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.18 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.85 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3NF10 by Materials Project

Sb3NF10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb3NF10 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–2.48 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.26 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to five F1- atoms to form corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–2.29 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of N–F bond distances ranging from 2.74–2.92 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sb+4.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one N3- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one N3- atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.33+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sb8S13O2 by Materials Project

Na2Sb8S13O2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Na2Sb8S13O2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 2-coordinate geometry to four S2- and two O2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.34 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–O bond lengths. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.53 Å) Sb–S bond lengths. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.50 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.53 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sb+3.50+ and two O2- atoms. There are one shorter (3.16 Å) and one longer (3.55 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+3.50+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to two Sb+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Na1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sb5Pd6 by Materials Project

Nd3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Nd–Pd bond distances ranging from 3.36–3.69 Å. There are two shorter (3.32 Å) and four longer (3.33 Å) Nd–Sb bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Nd–Pd bond distances ranging from 3.28–3.62 Å. There are four shorter (3.32 Å) and two longer (3.37 Å) Nd–Sb bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Nd, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.13 Å. There are two shorter (2.70 Å) and two longer (2.73 Å) Pd–Sb bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Nd, four equivalent Pd, and four Sb atoms. There are two shorter (2.72 Å) and two longer (2.74 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Nd, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.81 Å. There are a spread of Pd–Sb bond distances ranging from 2.65–2.72 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Nd, two equivalent Pd, and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.83 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Nd and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Nd and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Nd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sb5Pd6 by Materials Project

Pr3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Pr–Pd bond distances ranging from 3.37–3.70 Å. There are two shorter (3.33 Å) and four longer (3.35 Å) Pr–Sb bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Pr–Pd bond distances ranging from 3.30–3.63 Å. There are a spread of Pr–Sb bond distances ranging from 3.33–3.38 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Pr, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.14 Å. There are a spread of Pd–Sb bond distances ranging from 2.70–2.74 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Pr, four equivalent Pd, and four Sb atoms. There are two shorter (2.72 Å) and two longer (2.74 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Pr, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.80 Å. There are a spread of Pd–Sb bond distances ranging from 2.65–2.73 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Pr, two equivalent Pd, and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.84 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Pr and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Pr and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Pr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14AlSb11 by Materials Project

Ca14AlSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.82- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.82- atoms. There are a spread of Ca–Sb bond distances ranging from 3.19–3.75 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.82- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.41 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.82- atoms to form CaSb6 octahedra that share corners with four CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.27 Å. Al3+ is bonded to four equivalent Sb+2.82- atoms to form AlSb4 tetrahedra that share corners with twelve CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. All Al–Sb bond lengths are 2.74 Å. There are four inequivalent Sb+2.82- sites. In the first Sb+2.82- site, Sb+2.82- is bonded in a 10-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.82- site, Sb+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Al3+ atom. In the third Sb+2.82- site, Sb+2.82- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.82- site, Sb+2.82- is bonded in a 8-coordinate geometry to eight Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14MnSb11 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Pd5 by Materials Project

Pd5Sb2 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to two Pd and five Sb atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.65–3.06 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.91–3.15 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.91 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are three shorter (2.78 Å) and one longer (2.85 Å) Pd–Sb bond lengths. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to four Pd and three Sb atoms. The Pd–Pd bond length is 3.13 Å. All Pd–Sb bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Pd and four Sb atoms. The Pd–Pd bond length is 2.95 Å. There are a spread of Pd–Sb bond distances ranging from 2.64–2.76 Å. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are three shorter (2.76 Å) and one longer (2.86 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeOF9 by Materials Project

XeSbOF9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two XeSbOF9 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded to one O and five F atoms to form distorted XeOF5 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.53 Å. In the second Xe site, Xe is bonded in a 6-coordinate geometry to one O and five F atoms. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.56 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. There are eighteen inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Xe and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Sb2S by Materials Project

Li7Sb2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.92–3.31 Å. The Li–S bond length is 2.41 Å. In the second Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.82–2.96 Å. The Li–S bond length is 2.44 Å. In the third Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.88 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.50- and one S2- atom. Both Li–Sb bond lengths are 2.80 Å. The Li–S bond length is 2.44 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.89 Å. The Li–S bond length is 2.43 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.81 Å) and one longer (2.88 Å) Li–Sb bond lengths. The Li–S bond length is 2.42 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.87–3.26 Å. The Li–S bond length is 2.40 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. S2- is bonded in a distorted pentagonal bipyramidal geometry to seven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Sn3(SbO8)2 by Materials Project

Li4V3Sn3(SbO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 2.04–2.18 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 1.83–2.04 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 1.85–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.03–2.16 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of V–O bond distances ranging from 2.03–2.16 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–O bond distances ranging from 2.09–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.09–2.14 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sb–O bond distances ranging from 2.20–2.42 Å. In the second Sb+0.50+ site, Sb+0.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 2.27–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the second O2- site, O2- is bonded to one Li1+, two Sn4+, and one Sb+0.50+ atom to form distorted OLiSn2Sb tetrahedra that share corners with two equivalent OLiVSn2 tetrahedra and corners with two OLiV2Sb trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn4+ atoms to form distorted OLiVSn2 tetrahedra that share corners with two equivalent OLiSn2Sb tetrahedra, a cornercorner with one OLiV2Sb trigonal pyramid, and an edgeedge with one OLiVSnSb trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn4+ atom to form distorted OLiV2Sn tetrahedra that share a cornercorner with one OLiVSnSb trigonal pyramid and an edgeedge with one OLiV2Sb trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Sn4+, and one Sb+0.50+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb+0.50+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with two OLiSn2Sb tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Sb+0.50+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, one V5+, one Sn4+, and one Sb+0.50+ atom to form distorted OLiVSnSb trigonal pyramids that share corners with two OLiSn2Sb tetrahedra and an edgeedge with one OLiVSn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Fe2(SbO6)2 by Materials Project

Ca3Fe2(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb tetrahedra. In the second O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of edge and corner-sharing OCa2FeSb tetrahedra. In the third O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Sb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Sb atom. In the fifth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eighth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the ninth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SnSb3 by Materials Project

K3SnSb3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.33- atoms to form a mixture of distorted edge and corner-sharing KSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–Sb bond distances ranging from 3.66–3.98 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to five Sb+2.33- atoms. There are a spread of K–Sb bond distances ranging from 3.66–4.05 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.33- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.92 Å. Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three Sb+2.33- atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Sn–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Sb+2.33- atoms. Both Sb–Sb bond lengths are 2.90 Å. In the second Sb+2.33- site, Sb+2.33- is bonded in a 7-coordinate geometry to six K1+ and two equivalent Sn4+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to five K1+, one Sn4+, and two equivalent Sb+2.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4ClO6 by Materials Project

(Sb2O3)4Cl2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydrochloric acid molecules and two Sb2O3 ribbons oriented in the (0, 1, 0) direction. In each Sb2O3 ribbon, there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. In the second Sb+3.25+ site, Sb+3.25+ 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 2.01–2.19 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.18 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms.

36 MATERIALS SCIENCE↗