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DOE OSTI2020

Materials Data on Na2Lu3Te4(IO4)3 by Materials Project

Na2Lu3Te4(O4I)3 is Zircon-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to four O2- and four I1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.93 Å. There are a spread of Na–I bond distances ranging from 3.32–3.42 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.49 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.47 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Lu3+, and one Te4+ atom to form distorted corner-sharing ONaLu2Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Lu3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Lu3+, and one Te4+ atom to form a mixture of edge and corner-sharing ONaLu2Te tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Lu3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(IO4)3 by Materials Project

In(O4I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. In the second In site, In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.16–2.40 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.51 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.56 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent I atoms. There are one shorter (1.86 Å) and one longer (2.47 Å) O–I bond lengths. In the seventh O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.36 Å. The O–I bond length is 2.16 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.86 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one In and one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one In and one O atom. The O–O bond length is 1.25 Å. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. 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 4-coordinate geometry to four 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 CuH4(IO4)2 by Materials Project

CuH4(O4I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH4(IO4)2 by Materials Project

ZnH4(O4I)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(IO4)2 by Materials Project

U(O4I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and one I5+ atom. The O–I bond length is 2.79 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.55 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one I5+ atom. The O–I bond length is 1.89 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.48 Å) O–I bond lengths. I5+ is bonded in a 6-coordinate geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPb(IO4)6 by Materials Project

ZnPb(O11I3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one ZnPb(O11I3)2 framework. In the ZnPb(O11I3)2 framework, Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.20 Å. Pb is bonded in an octahedral geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.14–2.27 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.34 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the sixth 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 seventh O site, O is bonded in a 2-coordinate geometry to one Pb and one I atom. The O–I bond length is 1.91 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 150 degrees geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.53 Å) O–I bond lengths. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom. In the eleventh O site, O is bonded in a single-bond geometry to one Zn atom. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four O atoms. In the third I site, I is bonded in a 5-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗