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DOE OSTI2020

Materials Data on NdNiSb3 by Materials Project

NdNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.33 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.24–3.45 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.61–2.64 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Nd3+ and two Ni2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Nd3+ and four Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Nd3+ and four Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.14 Å. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Nd3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb+1.67- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Ni2+, and one Sb+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNiSb3 by Materials Project

CeNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.16–3.30 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.21–3.39 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.69 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.61 Å) and two longer (2.65 Å) Ni–Sb bond lengths. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.18 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four Sb+1.67- atoms. There are two shorter (3.09 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the third Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Ni2+, and one Sb+1.67- atom. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.67- atoms. There are one shorter (3.10 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two Ni2+ atoms. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn14Sb13 by Materials Project

Mn14Sb13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form distorted MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.82 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the third Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.78 Å. In the fourth Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, corners with two equivalent MnSb5 trigonal bipyramids, edges with six MnSb6 octahedra, and faces with two equivalent MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are four shorter (2.76 Å) and two longer (2.79 Å) Mn–Sb bond lengths. In the fifth Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form distorted MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–Sb bond distances ranging from 2.63–2.83 Å. In the sixth Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form distorted MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.82 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, corners with two equivalent MnSb5 trigonal bipyramids, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.68–2.76 Å. In the eighth Mn2+ site, Mn2+ is bonded to five Sb+2.15- atoms to form a mixture of face and corner-sharing MnSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–59°. There are three shorter (2.53 Å) and two longer (2.71 Å) Mn–Sb bond lengths. There are seven inequivalent Sb+2.15- sites. In the first Sb+2.15- site, Sb+2.15- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the second Sb+2.15- site, Sb+2.15- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the third Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourth Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifth Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixth Sb+2.15- site, Sb+2.15- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the seventh Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbF4 by Materials Project

SbF4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbF4 ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.89–2.01 Å. In the third Sb site, Sb is bonded in a 5-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.52 Å. In the fourth Sb site, Sb is bonded to six F atoms to form distorted corner-sharing SbF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Sb–F bond distances ranging from 1.91–2.42 Å. There are sixteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Mg2Sb9 by Materials Project

Ca10Mg2Sb9 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form distorted CaSb6 octahedra that share corners with four equivalent CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, corners with two equivalent MgSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ca–Sb bond distances ranging from 3.12–3.45 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent CaSb7 pentagonal bipyramids, a cornercorner with one MgSb4 tetrahedra, edges with two equivalent CaSb7 pentagonal bipyramids, an edgeedge with one MgSb4 tetrahedra, faces with three equivalent CaSb6 octahedra, and faces with four equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four Sb+2.67- atoms. There are two shorter (3.22 Å) and two longer (3.28 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.51 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (2.97 Å) and two longer (3.10 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded to four Sb+2.67- atoms to form MgSb4 tetrahedra that share corners with eight equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, edges with four equivalent CaSb7 pentagonal bipyramids, and an edgeedge with one MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are two shorter (2.88 Å) and two longer (2.89 Å) Mg–Sb bond lengths. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 9-coordinate geometry to seven Ca2+, one Mg2+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.08 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mg2+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to seven Ca2+ and one Sb+2.67- atom. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 9-coordinate geometry to seven Ca2+ and two Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa10MgSb9 by Materials Project

LiCa10MgSb9 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four Sb+2.56- atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Li–Sb bond lengths. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.56- atoms to form CaSb6 octahedra that share corners with four equivalent CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, corners with two equivalent MgSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.43 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.56- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent CaSb7 pentagonal bipyramids, a cornercorner with one MgSb4 tetrahedra, edges with two equivalent CaSb7 pentagonal bipyramids, an edgeedge with one MgSb4 tetrahedra, faces with three equivalent CaSb6 octahedra, and faces with four equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.71 Å. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four Sb+2.56- atoms. There are two shorter (3.18 Å) and two longer (3.30 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.56- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.49 Å. Mg2+ is bonded to four Sb+2.56- atoms to form MgSb4 tetrahedra that share corners with eight equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, edges with four equivalent CaSb7 pentagonal bipyramids, and an edgeedge with one MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. All Mg–Sb bond lengths are 2.89 Å. There are six inequivalent Sb+2.56- sites. In the first Sb+2.56- site, Sb+2.56- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mg2+ atoms. In the second Sb+2.56- site, Sb+2.56- is bonded in a 2-coordinate geometry to seven Ca2+ and one Sb+2.56- atom. The Sb–Sb bond length is 2.97 Å. In the third Sb+2.56- site, Sb+2.56- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the fourth Sb+2.56- site, Sb+2.56- is bonded in a 9-coordinate geometry to one Li1+, seven Ca2+, and one Sb+2.56- atom. In the fifth Sb+2.56- site, Sb+2.56- is bonded in a 9-coordinate geometry to one Li1+, seven Ca2+, and one Mg2+ atom. In the sixth Sb+2.56- site, Sb+2.56- is bonded in a 8-coordinate geometry to eight Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa11Sb9 by Materials Project

LiCa11Sb9 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to four Sb+2.56- atoms to form LiSb4 tetrahedra that share corners with eight equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, edges with four equivalent CaSb7 pentagonal bipyramids, and an edgeedge with one LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are two shorter (2.83 Å) and two longer (2.93 Å) Li–Sb bond lengths. There are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.56- atoms to form distorted CaSb6 octahedra that share corners with four equivalent CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, corners with two equivalent LiSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a see-saw-like geometry to four Sb+2.56- atoms. There are two shorter (3.08 Å) and two longer (3.16 Å) Ca–Sb bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five Sb+2.56- atoms. There are a spread of Ca–Sb bond distances ranging from 3.12–3.53 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven Sb+2.56- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent CaSb7 pentagonal bipyramids, a cornercorner with one LiSb4 tetrahedra, edges with two equivalent CaSb7 pentagonal bipyramids, an edgeedge with one LiSb4 tetrahedra, faces with three equivalent CaSb6 octahedra, and faces with four equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Ca–Sb bond distances ranging from 3.13–3.68 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.56- atoms. There are a spread of Ca–Sb bond distances ranging from 3.15–3.79 Å. There are six inequivalent Sb+2.56- sites. In the first Sb+2.56- site, Sb+2.56- is bonded in a 2-coordinate geometry to eight Ca2+ and one Sb+2.56- atom. The Sb–Sb bond length is 2.95 Å. In the second Sb+2.56- site, Sb+2.56- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.56- site, Sb+2.56- is bonded in a 6-coordinate geometry to two equivalent Li1+ and five Ca2+ atoms. In the fourth Sb+2.56- site, Sb+2.56- is bonded in a 9-coordinate geometry to one Li1+ and eight Ca2+ atoms. In the fifth Sb+2.56- site, Sb+2.56- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the sixth Sb+2.56- site, Sb+2.56- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.56- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag8Sb5As3S16 by Materials Project

Ag8Sb5As3S16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–3.47 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–3.48 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–3.48 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–3.46 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–3.35 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.36 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.37 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.37 Å. There are five inequivalent Sb+3.40+ sites. In the first Sb+3.40+ site, Sb+3.40+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.06 Å. In the second Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.86 Å. In the third Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.83 Å. In the fourth Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.91 Å. In the fifth Sb+3.40+ site, Sb+3.40+ 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. There are three inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. In the second As+2.33+ site, As+2.33+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. In the third As+2.33+ site, As+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ag1+ and three Sb+3.40+ atoms. In the third S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the fifth S2- site, S2- is bonded to two Ag1+, one Sb+3.40+, and one As+2.33+ atom to form distorted corner-sharing SAg2SbAs tetrahedra. In the sixth S2- site, S2- is bonded to two Ag1+, one Sb+3.40+, and one As+2.33+ atom to form distorted corner-sharing SAg2SbAs tetrahedra. In the seventh S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the eighth S2- site, S2- is bonded to two Ag1+, one Sb+3.40+, and one As+2.33+ atom to form distorted corner-sharing SAg2SbAs tetrahedra. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As+2.33+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As+2.33+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As+2.33+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+ and two Sb+3.40+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+ and two Sb+3.40+ atoms. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+, one Sb+3.40+, and one As+2.33+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+, one Sb+3.40+, and one As+2.33+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+, one Sb+3.40+, and one As+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Sb4 by Materials Project

Rb5Sb4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are three shorter (3.90 Å) and three longer (3.93 Å) Rb–Sb bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of Rb–Sb bond distances ranging from 3.83–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of Rb–Sb bond distances ranging from 3.82–3.93 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of Rb–Sb bond distances ranging from 3.82–3.93 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four Sb+1.25- atoms. There are two shorter (3.77 Å) and two longer (3.80 Å) Rb–Sb bond lengths. There are four inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight Rb1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.82 Å. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight Rb1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the third Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven Rb1+ and two Sb+1.25- atoms. The Sb–Sb bond length is 2.89 Å. In the fourth Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven Rb1+ and two Sb+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ni4Bi3Sb5 by Materials Project

Ce4Ni4Bi3Sb5 is Parent of FeAs superconductors-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to four Ni, four Bi, and four equivalent Sb atoms. All Ce–Ni bond lengths are 3.11 Å. All Ce–Bi bond lengths are 3.48 Å. All Ce–Sb bond lengths are 3.28 Å. In the second Ce site, Ce is bonded to four Ni, two equivalent Bi, and six Sb atoms to form distorted CeNi4Bi2Sb6 cuboctahedra that share corners with four equivalent CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four equivalent CeNi4Bi2Sb6 cuboctahedra, edges with two equivalent BiCe4Sb4 hexagonal bipyramids, edges with two equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent CeNi4Bi2Sb6 cuboctahedra. All Ce–Ni bond lengths are 3.15 Å. Both Ce–Bi bond lengths are 3.44 Å. There are four shorter (3.29 Å) and two longer (3.44 Å) Ce–Sb bond lengths. In the third Ce site, Ce is bonded to four Ni, two equivalent Bi, and six Sb atoms to form distorted CeNi4Bi2Sb6 cuboctahedra that share corners with four equivalent CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four equivalent CeNi4Bi2Sb6 cuboctahedra, edges with two equivalent BiCe4Sb4 hexagonal bipyramids, edges with two equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent CeNi4Bi2Sb6 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Ce–Ni bond lengths. Both Ce–Bi bond lengths are 3.42 Å. There are four shorter (3.29 Å) and two longer (3.43 Å) Ce–Sb bond lengths. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to four Ni, four Bi, and four equivalent Sb atoms. All Ce–Ni bond lengths are 3.10 Å. All Ce–Bi bond lengths are 3.48 Å. All Ce–Sb bond lengths are 3.28 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. All Ni–Sb bond lengths are 2.61 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.18 Å. In the second Bi site, Bi is bonded to four Ce and four equivalent Sb atoms to form distorted BiCe4Sb4 hexagonal bipyramids that share corners with eight CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, edges with four CeNi4Bi2Sb6 cuboctahedra, edges with four equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent BiCe4Sb4 hexagonal bipyramids. All Bi–Sb bond lengths are 3.18 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the fifth Sb site, Sb is bonded to four Ce and four equivalent Bi atoms to form distorted SbCe4Bi4 hexagonal bipyramids that share corners with eight CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four CeNi4Bi2Sb6 cuboctahedra, edges with four equivalent BiCe4Sb4 hexagonal bipyramids, and faces with four equivalent SbCe4Bi4 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(CdSb)5 by Materials Project

Li4(CdSb)5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with nine LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are three shorter (2.89 Å) and one longer (2.97 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with twelve LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are three shorter (2.88 Å) and one longer (2.93 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with twelve LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are three shorter (2.89 Å) and one longer (2.93 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with nine LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are one shorter (2.89 Å) and three longer (2.91 Å) Li–Sb bond lengths. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with four LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with three equivalent LiSb4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.91 Å) Cd–Sb bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with three equivalent LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are one shorter (2.87 Å) and three longer (2.93 Å) Cd–Sb bond lengths. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with four LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are one shorter (2.88 Å) and three longer (2.90 Å) Cd–Sb bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with four LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with six LiSb4 tetrahedra. All Cd–Sb bond lengths are 2.90 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share a cornercorner with one LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with three equivalent LiSb4 tetrahedra. There are three shorter (2.87 Å) and one longer (2.99 Å) Cd–Sb bond lengths. There are five inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded in a body-centered cubic geometry to four Li1+ and four Cd2+ atoms. In the second Sb+2.80- site, Sb+2.80- is bonded in a body-centered cubic geometry to four Li1+ and four Cd2+ atoms. In the third Sb+2.80- site, Sb+2.80- is bonded in a body-centered cubic geometry to four Li1+ and four Cd2+ atoms. In the fourth Sb+2.80- site, Sb+2.80- is bonded in a distorted pentagonal planar geometry to one Li1+ and four Cd2+ atoms. In the fifth Sb+2.80- site, Sb+2.80- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Sb4 by Materials Project

K5Sb4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.69–3.78 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.69–3.78 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are five shorter (3.75 Å) and one longer (3.79 Å) K–Sb bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.69–3.84 Å. In the fifth K1+ site, K1+ is bonded in a square co-planar geometry to four Sb+1.25- atoms. There are two shorter (3.58 Å) and two longer (3.59 Å) K–Sb bond lengths. There are four inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the third Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+1.25- atoms. The Sb–Sb bond length is 2.87 Å. In the fourth Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11InSb9 by Materials Project

Ca11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with three CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two CaSb6 octahedra, and faces with five CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.35 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with eight CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, faces with five CaSb6 octahedra, and faces with three CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.78 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with eight CaSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one CaSb6 octahedra, and faces with three CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.07–3.48 Å. In the fifth Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent CaSb7 pentagonal bipyramids, faces with five CaSb6 octahedra, faces with two equivalent CaSb7 pentagonal bipyramids, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.75 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, and faces with four CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ca–Sb bond distances ranging from 3.07–3.60 Å. In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, edges with four CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–59°. All In–Sb bond lengths are 2.93 Å. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one In3+ atom. In the second Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11InSb9 by Materials Project

Sr11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Sr–Sb bond distances ranging from 3.24–3.83 Å. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form distorted SrSb7 pentagonal bipyramids that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent SrSb7 pentagonal bipyramids, faces with five SrSb6 octahedra, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Sr–Sb bond distances ranging from 3.25–3.96 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Sr–Sb bond distances ranging from 3.27–3.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.23–3.66 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.25–4.03 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with two SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sr–Sb bond distances ranging from 3.22–3.54 Å. In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, edges with four SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are two shorter (2.98 Å) and two longer (2.99 Å) In–Sb bond lengths. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the third Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one In3+ atom. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Sr2+ and one In3+ atom. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6O13 by Materials Project

Sb6O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.42 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to eight O2- atoms to form distorted SbO8 hexagonal bipyramids that share edges with two equivalent SbO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.31–2.54 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.92–2.06 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sb–O bond distances ranging from 1.94–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb10Pb10(S8Cl)3 by Materials Project

Pb10Sb10(S8Cl)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.43 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.35 Å. In the third Pb2+ site, Pb2+ is bonded to five S2- and two equivalent Cl1- atoms to form distorted PbS5Cl2 pentagonal bipyramids that share edges with four SbS5 square pyramids and faces with two equivalent PbS5Cl2 pentagonal bipyramids. There are a spread of Pb–S bond distances ranging from 2.92–3.03 Å. Both Pb–Cl bond lengths are 3.12 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.29 Å. Both Pb–Cl bond lengths are 3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.21 Å. Both Pb–Cl bond lengths are 2.99 Å. There are five inequivalent Sb+3.10+ sites. In the first Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. In the second Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four SbS5 square pyramids, edges with two equivalent PbS5Cl2 pentagonal bipyramids, and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–2.80 Å. In the third Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. In the fourth Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.15 Å. In the fifth Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent PbS5Cl2 pentagonal bipyramids, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.14 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the fourth S2- site, S2- is bonded to one Pb2+ and four Sb+3.10+ atoms to form edge-sharing SSb4Pb square pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the tenth S2- site, S2- is bonded to one Pb2+ and four Sb+3.10+ atoms to form a mixture of distorted edge and corner-sharing SSb4Pb square pyramids. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the twelfth S2- site, S2- is bonded to one Pb2+ and four Sb+3.10+ atoms to form a mixture of distorted edge and corner-sharing SSb4Pb square pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSb3XeF23 by Materials Project

XeF5MgSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one MgSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. All Xe–F bond lengths are 1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the MgSb3F18 framework, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six F atoms to form MgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–F bond lengths. In the second Mg site, Mg is bonded to six F atoms to form MgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Mg–F bond distances ranging from 2.02–2.04 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Mg and 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 Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a linear geometry to one Mg 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 Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb 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 Sb3O8 by Materials Project

Sb3O8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.12 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Sb–O bond distances ranging from 1.95–2.16 Å. In the fourth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.13 Å. In the fifth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a water-like geometry to two Sb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the eleventh O site, O is bonded in a water-like geometry to two Sb atoms. In the twelfth O site, O is bonded in a water-like geometry to two Sb atoms.

36 MATERIALS SCIENCE↗