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DOE OSTI2020

Materials Data on La2Sb by Materials Project

La2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing LaSb5 trigonal bipyramids. There are one shorter (3.36 Å) and four longer (3.38 Å) La–Sb bond lengths. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All La–Sb bond lengths are 3.42 Å. Sb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O7F by Materials Project

Sb5O7F crystallizes in the orthorhombic Ibca space group. The structure is two-dimensional and consists of two Sb5O7F sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.07–2.70 Å. The Sb–F bond length is 2.80 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.13 Å) and two longer (2.18 Å) Sb–O bond lengths. Both Sb–F bond lengths are 2.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Sb3+ and two equivalent F1- atoms. There are one shorter (2.79 Å) and one longer (3.06 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sb3+ atoms. F1- is bonded in a 8-coordinate geometry to four Sb3+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4O5F2 by Materials Project

Sb4O5F2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sb4O5F2 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. Both Sb–O bond lengths are 2.02 Å. There are one shorter (2.02 Å) and one longer (2.57 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.05 Å) and one longer (2.08 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.98–2.19 Å. The Sb–F bond length is 2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8O11F2 by Materials Project

Sb8O11F2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb8O11F2 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There is one shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. The Sb–F bond length is 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.30 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbOF by Materials Project

SbOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.26 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (1.99 Å) and one longer (2.07 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.38 Å) Sb–F bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.30 Å) Sb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- and two equivalent S2- atoms to form distorted LiSb4S2 octahedra that share corners with six equivalent LiSb4S2 octahedra, corners with twenty-four LiSb2S2 tetrahedra, edges with four equivalent LiSb4S2 octahedra, and faces with eight LiSb2S2 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.02 Å) and two longer (3.06 Å) Li–Sb bond lengths. Both Li–S bond lengths are 3.21 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. There are one shorter (2.52 Å) and one longer (2.58 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.81 Å) and one longer (2.85 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.55 Å. In the fifth Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.82 Å) and one longer (2.84 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.55 Å. Sb3- is bonded to twelve Li1+ atoms to form a mixture of corner and face-sharing SbLi12 cuboctahedra. S2- is bonded in a body-centered cubic geometry to ten Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbBrO by Materials Project

SbOBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.34 Å. In the second Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to two O2- and two Br1- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Sb–O bond lengths. There are one shorter (2.62 Å) and one longer (3.19 Å) Sb–Br bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to two O2- and two Br1- atoms. Both Sb–O bond lengths are 2.05 Å. There are one shorter (2.60 Å) and one longer (3.18 Å) Sb–Br bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Sb5O17 by Materials Project

Ti5Sb5O17 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.42 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.46 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.47 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.45 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.47 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.21 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.77 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.52 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.22 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.50 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.80+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti+3.80+ and two Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Sb5O16 by Materials Project

Li4V3Sb5O16 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 five VO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two VO6 octahedra, corners with four SbO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with four SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.99–2.17 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, and edges with three SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.22 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, and edges with three SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.16 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.75 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Sb–O bond distances ranging from 2.09–2.62 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four VO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.10 Å. In the fifth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Sb3+ atom to form distorted OLiV2Sb tetrahedra that share corners with two equivalent OLiVSb2 tetrahedra 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 V+4.33+, and two Sb3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Sb3+ atoms to form distorted OLiVSb2 tetrahedra that share a cornercorner with one OLiVSb2 tetrahedra, a cornercorner with one OLiV2Sb trigonal pyramid, and an edgeedge with one OLiVSb2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Sb3+ atoms to form distorted OLiVSb2 tetrahedra that share a cornercorner with one OLiVSb2 tetrahedra, a cornercorner with one OLiV2Sb trigonal pyramid, and an edgeedge with one OLiVSb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Sb3+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with three OLiVSb2 tetrahedra and an edgeedge with one OLiV2Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Sb3+ atoms to form distorted corner-sharing OLiVSb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.33+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sb(TeO4)3 by Materials Project

Li4Sb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with eight TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are two shorter (1.95 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.21 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.95 Å) and two longer (2.24 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent SbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–80°. There are two shorter (2.02 Å) and two longer (2.21 Å) Li–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 2.00–2.22 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO4 tetrahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 2.03–2.46 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Li, one Sb, and one Te atom to form distorted corner-sharing OLi2SbTe trigonal pyramids. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the sixth O site, O is bonded to two Li and two Te atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sb5O14 by Materials Project

Na3Sb5O14 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.18 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.13 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSbPt by Materials Project

CaPtSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Sb atoms. There are a spread of Ca–Pt bond distances ranging from 3.14–3.44 Å. There are a spread of Ca–Sb bond distances ranging from 3.21–3.39 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Sb atoms. There are a spread of Pt–Sb bond distances ranging from 2.71–2.84 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSbPt by Materials Project

SrPtSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Pt and six equivalent Sb atoms to form a mixture of edge and face-sharing SrSb6Pt6 cuboctahedra. All Sr–Pt bond lengths are 3.49 Å. All Sr–Sb bond lengths are 3.49 Å. Pt is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Sb atoms. All Pt–Sb bond lengths are 2.64 Å. Sb is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sb4Au3 by Materials Project

Pr3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Pr–Au bond lengths are 3.11 Å. There are four shorter (3.47 Å) and four longer (3.56 Å) Pr–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.86 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Pr3+ and three equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbRh2 by Materials Project

LiRh2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sb atoms. All Li–Rh bond lengths are 2.68 Å. All Li–Sb bond lengths are 3.10 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.68 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuSbPd2 by Materials Project

PuPd2Sb is Heusler structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pu is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. There are four shorter (2.95 Å) and four longer (2.96 Å) Pu–Pd bond lengths. There are four shorter (3.41 Å) and two longer (3.42 Å) Pu–Sb bond lengths. Pd is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent Sb atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Pd–Sb bond lengths. Sb is bonded in a 8-coordinate geometry to six equivalent Pu and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbPd2 by Materials Project

LiPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Li–Pd bond lengths are 2.76 Å. All Li–Sb bond lengths are 3.19 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.76 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaNi2Sb by Materials Project

PaNi2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sb atoms. All Pa–Ni bond lengths are 2.83 Å. All Pa–Sb bond lengths are 3.27 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.83 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Pa and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗