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DOE OSTI2020

Materials Data on CuH6SO7 by Materials Project

CuH6SO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.53 Å. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth 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 (1.65 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2HgI4 by Materials Project

Ag2HgI4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two I ribbons oriented in the (0, 1, 0) direction; one Ag3Hg2I5 sheet oriented in the (0, 0, 1) direction; and one Ag3HgI5 sheet oriented in the (0, 0, 1) direction. In each I ribbon, I1- is bonded in a 2-coordinate geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.81 Å. In the Ag3Hg2I5 sheet, there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with three equivalent HgI4 tetrahedra and corners with nine AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.86–2.99 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.85–3.08 Å. In the third Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.87–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three equivalent I1- atoms. There are one shorter (3.52 Å) and two longer (3.91 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with three equivalent AgI4 tetrahedra and corners with six equivalent HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.69–3.28 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded to one Ag1+ and three equivalent Hg2+ atoms to form corner-sharing IAgHg3 tetrahedra. In the third I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 tetrahedra. In the fourth I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 tetrahedra. In the fifth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Ag1+ atoms. In the Ag3HgI5 sheet, there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.71–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.81–2.97 Å. In the third Ag1+ site, Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with three equivalent HgI4 tetrahedra and corners with nine AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.81–2.96 Å. Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with three equivalent AgI4 tetrahedra and corners with six equivalent HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.83–3.27 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ag1+ atom. In the second I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 tetrahedra. In the third I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 tetrahedra. In the fourth I1- site, I1- is bonded to three equivalent Ag1+ and one Hg2+ atom to form corner-sharing IAg3Hg tetrahedra. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb2Xe5F22 by Materials Project

BaNb2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaNb2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaNb2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ba–F bond distances ranging from 2.83–3.10 Å. Nb is bonded to six F atoms to form NbF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Nb–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom. In the third F site, F is bonded in a distorted single-bond geometry to one Ba and one Nb atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2H18Se2O17 by Materials Project

(MgH8SeO8)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one MgH8SeO8 framework. In the MgH8SeO8 framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. There are sixteen 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth 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 sixteenth 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 two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.23 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.14 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.18 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.08 Å. There are twenty-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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.50 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth 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 eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the nineteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-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 twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-third 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 twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent H sites. In the first 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 second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MgH12(SeO7)2 by Materials Project

Cs2MgH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.22 Å. There are a spread of Cs–O bond distances ranging from 3.09–3.42 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are six 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 single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH12AuC4(SO3)4 by Materials Project

LiAuC4H12(SO3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2(SO2)2 by Materials Project

NaH2SO4S crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and two NaH2SO4 sheets oriented in the (1, 0, 0) direction. In each NaH2SO4 sheet, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.54 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+2.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S+2.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(NbSe2)3 by Materials Project

Na3(NbSe2)4Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction and one Na3(NbSe2)4 sheet oriented in the (0, 0, 1) direction. In the Na(NbSe2)2 sheet, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. All Se–Nb bond lengths are 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. All Se–Nb bond lengths are 2.62 Å. In the Na3(NbSe2)4 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.95 Å) and three longer (2.96 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are four inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. In the seventh Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4GdSc15(BO3)20 by Materials Project

GdLa4Sc15(BO3)20 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six O atoms. All Gd–O bond lengths are 2.43 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.48–2.50 Å. In the second La site, La is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.48 Å) and two longer (2.49 Å) La–O bond lengths. There are seven inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the third Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. In the fourth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the fifth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the sixth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the seventh Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.14 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.15 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–B bond length is 1.38 Å. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–Sc bond length is 2.08 Å. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2S9N2 by Materials Project

C2N2S9 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two [thiobis(dithio)bis(dithio)]biscyanide molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one C4+ atom. In the second N5+ site, N5+ is bonded in a single-bond geometry to one C4+ atom. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the seventh S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.04 Å. In the eighth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.10 Å. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Co29(Si2B5)2 by Materials Project

Ce3Co29Si4B10 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Ce–Si bond lengths are 3.24 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ce–Si bond lengths are 3.20 Å. There are seven inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.68 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- atom. The Co–B bond length is 2.78 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.41 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.07–2.10 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.09 Å) and two longer (2.14 Å) Co–B bond lengths. The Co–Si bond length is 2.56 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are two shorter (2.05 Å) and one longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.32 Å. In the seventh Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.14 Å. The Co–Si bond length is 2.34 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to nine Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. In the third B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. Si4- is bonded to three Ce3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, face, and corner-sharing SiCe3Co9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6CSNO3 by Materials Project

NaCNH6SO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Na–S bond length is 2.96 Å. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.36 Å. The C–S bond length is 1.73 Å. N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. There are six 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 0.98 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a water-like geometry to one Na1+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6ClO5 by Materials Project

NaH6O5Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaH6O5Cl sheet oriented in the (0, 0, 1) direction. Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.55 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. 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 O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.60 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one H, and one Cl atom. The O–Cl bond length is 1.58 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗