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DOE OSTI2020

Materials Data on Sn4Sb6S13 by Materials Project

Sn4Sb6S13 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Sn4Sb6S13 ribbon oriented in the (1, 0, 0) direction. there are eight inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.04 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.74 Å) Sn–S bond lengths. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.80 Å) Sn–S bond lengths. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.73–2.84 Å. In the fifth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.73–2.84 Å. In the sixth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.80 Å) Sn–S bond lengths. In the seventh Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.04 Å. In the eighth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.74 Å) Sn–S bond lengths. There are twelve inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Sb–S bond lengths. In the second Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three S2- atoms. All Sb–S bond lengths are 2.54 Å. In the third Sb2+ site, Sb2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.60 Å) Sb–S bond lengths. In the fourth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.79 Å. In the fifth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.79 Å. In the sixth Sb2+ site, Sb2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.60 Å) Sb–S bond lengths. In the seventh Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.18 Å. In the eighth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.81 Å. In the ninth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.82 Å. In the tenth Sb2+ site, Sb2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Sb–S bond lengths. In the eleventh Sb2+ site, Sb2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Sb–S bond lengths. In the twelfth Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.18 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+3.50+ and two equivalent Sb2+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn+3.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+3.50+ and two equivalent Sb2+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb2+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn+3.50+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb2+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn+3.50+ atoms. In the nineteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the twentieth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb2+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the twenty-third S2- site, S2- is bonded in a water-like geometry to two equivalent Sb2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Sn+3.50+ and two equivalent Sb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O7F by Materials Project

Sb5O7F crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Sb5O7F ribbon oriented in the (1, 0, 0) direction. there are ten 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 2.02–2.18 Å. In the second 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 1.98–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.10–2.22 Å. The Sb–F bond length is 2.12 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 2.00–2.25 Å. In the fifth 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 sixth 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 1.99–2.32 Å. In the seventh 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 2.00–2.26 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.10–2.21 Å. The Sb–F bond length is 2.11 Å. In the ninth 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 1.98–2.21 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.18 Å. There are fourteen 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 trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6O5F8 by Materials Project

Sb6O5F8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sb6O5F8 ribbons oriented in the (0, 1, 0) direction. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. Both Sb–O bond lengths are 2.08 Å. The Sb–F bond length is 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.16 Å. There are a spread of Sb–F bond distances ranging from 2.02–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.68 Å. There are one shorter (2.04 Å) and one longer (2.59 Å) Sb–F bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.00 Å) and one longer (2.20 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.21–2.42 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.03–2.46 Å. The Sb–F bond length is 2.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.01 Å) and one longer (2.15 Å) Sb–O bond lengths. There are one shorter (2.13 Å) and one longer (2.17 Å) Sb–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Sb3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Sb2O7 by Materials Project

Tm2Sb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.77 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–O bond distances ranging from 2.16–2.32 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the fourth Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.78 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the sixth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–O bond distances ranging from 2.16–2.32 Å. In the seventh Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the eighth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the tenth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.60 Å. In the eleventh Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–O bond distances ranging from 2.16–2.32 Å. In the twelfth Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.77 Å. There are twelve inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Sb–O bond distances ranging from 2.26–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.73 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.73 Å. In the seventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Sb–O bond distances ranging from 2.27–2.43 Å. In the eighth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Sb–O bond distances ranging from 2.26–2.43 Å. In the ninth Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.73 Å. In the tenth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the eleventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the twelfth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the second O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with eight OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with eight OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with six OTm2Sb2 tetrahedra and edges with four OTm3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the sixteenth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with six OTm3Sb tetrahedra and edges with four OTm2Sb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the twenty-first O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-second O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with six OTm3Sb tetrahedra and edges with four OTm2Sb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the fortieth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the forty-first O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the forty-second O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3TiSb5 by Materials Project

La3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of La–Sb bond distances ranging from 3.22–3.53 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.87 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent La3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the second Sb+2.60- site, Sb+2.60- is bonded to five equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, corner, and face-sharing SbLa5Ti2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3ZrSb5 by Materials Project

La3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.45 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.98 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent La3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.21 Å. In the second Sb+2.60- site, Sb+2.60- is bonded to five equivalent La3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge, corner, and face-sharing SbLa5Zr2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3HfSb5 by Materials Project

La3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.48 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.96 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent La3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.20 Å. In the second Sb+2.60- site, Sb+2.60- is bonded to five equivalent La3+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa5Hf2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(GaSb)2 by Materials Project

EuGa2Sb2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.39–3.47 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.41–3.48 Å. In the third Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.39–3.47 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.40–3.47 Å. There are eight inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the fifth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.73 Å) and one longer (2.86 Å) Ga–Sb bond lengths. In the sixth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.72–2.86 Å. In the seventh Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.73 Å) and one longer (2.87 Å) Ga–Sb bond lengths. In the eighth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.72–2.87 Å. There are eight inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SbO2)2 by Materials Project

MgSb2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.49 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mg–O bond distances ranging from 1.97–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share a cornercorner with one SbO4 tetrahedra, corners with two equivalent MgO4 trigonal pyramids, and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.57 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent SbO4 tetrahedra, edges with two MgO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SbO4 tetrahedra, an edgeedge with one MgO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one SbO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two equivalent SbO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.37 Å. There are twelve inequivalent Sb3+ sites. In the first 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 2.02–2.82 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.06 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four MgO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of Sb–O bond distances ranging from 1.97–2.64 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.81 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.98 Å) and one longer (2.02 Å) Sb–O bond lengths. In the sixth 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 1.98–2.66 Å. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one MgO5 square pyramid, corners with two equivalent SbO4 tetrahedra, edges with two MgO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.05–2.65 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.03 Å) and one longer (2.08 Å) Sb–O bond lengths. In the ninth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.34 Å. In the tenth 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 1.96–2.81 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 2.02–2.56 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with two equivalent SbO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are two shorter (2.01 Å) and two longer (2.15 Å) Sb–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SbO2)2 by Materials Project

Zn(SbO2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent SbO5 square pyramids, a cornercorner with one SbO4 trigonal pyramid, and edges with three SbO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent SbO5 square pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.50 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.13 Å. In the fifth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent SbO4 tetrahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Zn–O bond distances ranging from 2.07–2.16 Å. In the sixth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.63 Å. In the seventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO5 square pyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the eighth Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (1.95 Å) and three longer (2.05 Å) Zn–O bond lengths. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one SbO5 square pyramid, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one ZnO4 trigonal pyramid, a cornercorner with one SbO4 trigonal pyramid, edges with two SbO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 2.11–2.59 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 to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Sb–O bond distances ranging from 1.96–2.63 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.73 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Sb–O bond lengths are 1.99 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.96 Å) and two longer (2.10 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with two equivalent SbO4 tetrahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one ZnO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.08–2.74 Å. In the eighth 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 2.02–2.23 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.32 Å. In the tenth 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 1.98–2.81 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO4 trigonal pyramids, edges with two equivalent SbO5 square pyramids, and edges with two ZnO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.54 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with four SbO5 square pyramids and corners with three ZnO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Zn2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SbO2)2 by Materials Project

CaSb2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, a cornercorner with one SbO4 tetrahedra, and an edgeedge with one SbO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.41–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with three equivalent SbO5 square pyramids. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one SbO4 tetrahedra, corners with two equivalent CaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one SbO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SbO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent SbO4 tetrahedra, edges with two CaO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.21–2.55 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SbO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share edges with two CaO6 octahedra and edges with two equivalent SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.45 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.77 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with three equivalent CaO4 tetrahedra and edges with two CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.38 Å. In the third Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–72°. There are a spread of Sb–O bond distances ranging from 1.98–2.39 Å. In the fourth 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 2.09–2.84 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.03 Å) Sb–O bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.06 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.65 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.81 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.78 Å. In the tenth Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) Sb–O bond lengths. In the eleventh 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 1.95–2.71 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Sb–O bond distances ranging from 2.03–2.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SbO2)2 by Materials Project

MgSb2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 1.96–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.49 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.78 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted corner-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.58 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.07 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.04 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 1.94–2.56 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.12 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.73 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SbO2)2 by Materials Project

Zn(SbO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.94 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.06 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.16 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.71 Å. In the fifth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the sixth Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. There are twelve 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 1.98–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.01 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.72 Å. In the fifth 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 1.97–2.70 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.13 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. In the eighth 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 2.03–2.71 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.41 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.00 Å) Sb–O bond length. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SbO2)2 by Materials Project

CaSb2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with three CaO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO5 trigonal bipyramids and edges with two equivalent SbO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.26 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO5 trigonal bipyramid and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. There are twelve 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 2.03–2.40 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the third 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 1.98–2.68 Å. In the fourth Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one CaO5 trigonal bipyramid and edges with two equivalent CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.54 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.93–2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.02 Å) and two longer (2.07 Å) Sb–O bond lengths. In the ninth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the tenth 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 1.99–2.26 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (2.03 Å) Sb–O bond length. In the twelfth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNiSb2 by Materials Project

NdNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.31 Å) and four longer (3.34 Å) Nd–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.13 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3NbSb5 by Materials Project

Pr3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.80- atoms. There are a spread of Pr–Sb bond distances ranging from 3.20–3.43 Å. Nb5+ is bonded to six equivalent Sb+2.80- atoms to form face-sharing NbSb6 octahedra. All Nb–Sb bond lengths are 2.92 Å. There are two inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded to five equivalent Pr3+ and two equivalent Nb5+ atoms to form a mixture of distorted face, edge, and corner-sharing SbPr5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3NbSb5 by Materials Project

Nd3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.80- atoms. There are a spread of Nd–Sb bond distances ranging from 3.19–3.40 Å. Nb5+ is bonded to six equivalent Sb+2.80- atoms to form face-sharing NbSb6 octahedra. All Nb–Sb bond lengths are 2.93 Å. There are two inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded to five equivalent Nd3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge, corner, and face-sharing SbNd5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3NbSb5 by Materials Project

La3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.80- atoms. There are a spread of La–Sb bond distances ranging from 3.22–3.48 Å. Nb5+ is bonded to six equivalent Sb+2.80- atoms to form face-sharing NbSb6 octahedra. All Nb–Sb bond lengths are 2.92 Å. There are two inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded to five equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent La3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.16 Å.

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