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Materials Data on LiTa3O8 by Materials Project

LiTa3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.35 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ta–O bond distances ranging from 1.88–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.13 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and two Ta5+ atoms to form distorted corner-sharing OLi2Ta2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH(IO3)2 by Materials Project

KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.88 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KV13O20 by Materials Project

KV13O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.27 Å. There are thirteen inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form a mixture of edge, corner, and face-sharing VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of V–O bond distances ranging from 1.98–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with four VO5 square pyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.96–2.21 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 square pyramid, edges with four VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of V–O bond distances ranging from 1.96–2.19 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–O bond distances ranging from 1.95–2.20 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 square pyramid, edges with four VO6 octahedra, and edges with three VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of V–O bond distances ranging from 1.91–2.29 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.95–2.19 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 square pyramid, edges with four VO6 octahedra, and edges with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.94–2.27 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.96–2.22 Å. In the ninth V3+ site, V3+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, an edgeedge with one VO5 square pyramid, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–55°. There are a spread of V–O bond distances ranging from 1.97–2.15 Å. In the tenth V3+ site, V3+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, an edgeedge with one VO5 square pyramid, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–O bond distances ranging from 1.91–2.34 Å. In the twelfth V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of V–O bond distances ranging from 1.94–2.29 Å. In the thirteenth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with three VO5 square pyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.97–2.26 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the second O2- site, O2- is bonded to four V3+ atoms to form a mixture of edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V3+ atoms. In the ninth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV5 square pyramid, a cornercorner with one OKV4 trigonal bipyramid, a cornercorner with one OV4 trigonal pyramid, and an edgeedge with one OV5 square pyramid. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the eleventh O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV4 trigonal pyramid and edges with two equivalent OV5 square pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the thirteenth O2- site, O2- is bonded to one K1+ and four V3+ atoms to form distorted OKV4 trigonal bipyramids that share a cornercorner with one OKV4 trigonal bipyramid, corners with two OV4 trigonal pyramids, edges with two equivalent OKV4 trigonal bipyramids, and edges with two OKV4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the fifteenth O2- site, O2- is bonded to one K1+ and four V3+ atoms to form distorted OKV4 trigonal bipyramids that share a cornercorner with one OKV4 trigonal bipyramid, corners with two equivalent OKV4 trigonal pyramids, edges with three OKV4 trigonal bipyramids, and edges with two equivalent OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to five V3+ atoms to form OV5 square pyramids that share a cornercorner with one OV4 trigonal pyramid, an edgeedge with one OV5 square pyramid, and edges with three OV4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the eighteenth O2- site, O2- is bonded to one K1+ and four V3+ atoms to form a mixture of distorted edge and corner-sharing OKV4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbZn11 by Materials Project

YbZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are eight shorter (3.27 Å) and ten longer (3.42 Å) Yb–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Yb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Yb and twelve Zn atoms. All Zn–Zn bond lengths are 2.80 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTh3F13 by Materials Project

RbTh3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.18 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.52 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.24–2.71 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Th4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Th4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH4O4F by Materials Project

KH4O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one H and five O atoms. The K–H bond length is 2.62 Å. There are a spread of K–O bond distances ranging from 2.66–3.03 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.02 Å. In the fourth H site, H is bonded in a linear geometry to one O and one F atom. The H–O bond length is 1.13 Å. The H–F bond length is 1.23 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one O atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. F is bonded in a 1-coordinate geometry to two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo3O10 by Materials Project

Cs2Mo3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.67 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi3FeO8 by Materials Project

NaTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Na–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.80–2.22 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Fe–O bond distances ranging from 1.93–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to two Ti4+ and two equivalent Fe3+ atoms to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi2Ni9 by Materials Project

NdNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 3.04–3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Nd, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.61 Å. All Ni–Si bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to two equivalent Nd, eight Ni, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing NiNd2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSm2I5 by Materials Project

RbSm2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.62–3.94 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.20–3.61 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.18–3.36 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Sm2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sm2+ atoms. In the third I1- site, I1- is bonded to two equivalent Rb1+ and three Sm2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb2Sm3 square pyramids. In the fourth I1- site, I1- is bonded to two equivalent Rb1+ and three Sm2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb2Sm3 square pyramids. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O7 by Materials Project

SrO7I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one Sr atom. I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(GeRh2)2 by Materials Project

Tm(Rh2Ge)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to eleven Rh and two equivalent Ge atoms. There are a spread of Tm–Rh bond distances ranging from 2.79–3.21 Å. Both Tm–Ge bond lengths are 3.04 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Tm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.64 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Tm, three equivalent Rh, and three Ge atoms. There are one shorter (3.00 Å) and two longer (3.01 Å) Rh–Rh bond lengths. There are one shorter (2.49 Å) and two longer (2.55 Å) Rh–Ge bond lengths. In the third Rh site, Rh is bonded in a 1-coordinate geometry to two equivalent Tm, three equivalent Rh, and four Ge atoms. There are two shorter (2.86 Å) and one longer (2.92 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.40–2.66 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Tm, six Rh, and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuV2IO9 by Materials Project

EuV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.69 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(GePt3)3 by Materials Project

Yb2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Yb–Pt bond distances ranging from 2.95–3.20 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Yb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.69 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two Ge4+ atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Yb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.71 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.48 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.63–2.87 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrI3O10 by Materials Project

PrO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.61 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.39 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrV2IO9 by Materials Project

PrV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.72 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdI3O10 by Materials Project

NdO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.60 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.39 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH(IO3)2 by Materials Project

SrH(O3I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to one H and eight O atoms. The Sr–H bond length is 2.79 Å. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. H is bonded in a single-bond geometry to one Sr atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.84 Å. I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗