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DOE OSTI2020

Materials Data on LuH6(ClO5)3 by Materials Project

LuH6(O5Cl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LuH6(O5Cl)3 ribbon oriented in the (-1, 0, 1) direction. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.47 Å. There are six 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 0.98 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 0.98 Å. In the fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the seventh 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 eighth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.47 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth 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 fourteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7PN4 by Materials Project

Li7PN4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. All Li–N bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent PN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. All Li–N bond lengths are 2.12 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four PN4 tetrahedra, corners with nine LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.26 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent PN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one PN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.18 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two PN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one PN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All P–N bond lengths are 1.68 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All P–N bond lengths are 1.70 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one P5+ atom. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one P5+ atom. In the third N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one P5+ atom. There are a spread of N–Li bond distances ranging from 2.00–2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiN2 by Materials Project

TiN2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted body-centered cubic geometry to eight N2- atoms. All Ti–N bond lengths are 2.20 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted body-centered cubic geometry to eight N2- atoms. All Ti–N bond lengths are 2.20 Å. There are five inequivalent N2- sites. In the first N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the second N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the third N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. In the fourth N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the fifth N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaB4H4O13 by Materials Project

(RbNaB4(HO3)4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two oxygen molecules and one RbNaB4(HO3)4 framework. In the RbNaB4(HO3)4 framework, Rb is bonded in a 10-coordinate geometry to one H and nine O atoms. The Rb–H bond length is 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. Na is bonded in a 4-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.51 Å. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second 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 third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Rb and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two B and one H atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Rb, one Na, one B, and one H atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the eighth O site, O is bonded in a water-like geometry to one Rb, one B, and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, one B, and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Na atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first 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 second 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 1.61–1.64 Å. 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 is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. 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. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the seventh 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 eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two 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 Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear 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 distorted bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two 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 Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two 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 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10NiSb5 by Materials Project

Er10NiSb5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.88 Å. There are a spread of Er–Sb bond distances ranging from 3.02–3.48 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.77 Å. There are a spread of Er–Sb bond distances ranging from 3.16–3.45 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Er–Sb bond distances ranging from 3.02–3.46 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.72 Å. There are two shorter (3.21 Å) and two longer (3.23 Å) Er–Sb bond lengths. In the fifth Er site, Er is bonded to five Sb atoms to form distorted ErSb5 square pyramids that share a cornercorner with one ErSb5 trigonal bipyramid, edges with two equivalent ErNiSb4 square pyramids, and edges with two equivalent ErSb5 trigonal bipyramids. There are a spread of Er–Sb bond distances ranging from 3.08–3.12 Å. In the sixth Er site, Er is bonded to one Ni and four Sb atoms to form a mixture of distorted corner and edge-sharing ErNiSb4 square pyramids. The Er–Ni bond length is 2.87 Å. There are two shorter (3.14 Å) and two longer (3.15 Å) Er–Sb bond lengths. In the seventh Er site, Er is bonded to five Sb atoms to form a mixture of distorted corner and edge-sharing ErSb5 trigonal bipyramids. There are a spread of Er–Sb bond distances ranging from 2.97–3.24 Å. In the eighth Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.77 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Er–Sb bond lengths. Ni is bonded in a 7-coordinate geometry to seven Er atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H13 by Materials Project

B10H13 is alpha U-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four B10H13 clusters. there are ten inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.79 Å. In the fifth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the ninth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the tenth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to two B atoms. In the twelfth H site, H is bonded in an L-shaped geometry to two B atoms. In the thirteenth H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsP2H5O8 by Materials Project

CsH5(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.30 Å. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. 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 (1.46 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 (1.04 Å) and one longer (1.49 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2P2H12O13 by Materials Project

Mg2P2H12O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are twelve 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 one O2- atom. The H–O bond length is 1.00 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 1.00 Å. In the ninth 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 tenth 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 eleventh 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 twelfth 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 thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the thirteenth 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 Mg(BrO3)2 by Materials Project

Mg(O3Br)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg(O3Br)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. All Mg–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoI2(N3O)2 by Materials Project

Co(NO)2CoI4(NO)2(N2)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of sixteen nitrogen molecules, two Co(NO)2 clusters, and four CoI4(NO)2 clusters. In each Co(NO)2 cluster, Co2+ is bonded in a 3-coordinate geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.86 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Co–O bond lengths. There are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a distorted linear geometry to one Co2+ and one N+0.67+ atom. The N–N bond length is 1.15 Å. In the second N+0.67+ site, N+0.67+ is bonded in a water-like geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In each CoI4(NO)2 cluster, Co2+ is bonded in a distorted trigonal non-coplanar geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.77 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) Co–O bond lengths. There are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one I1- atom. The N–I bond length is 1.94 Å. In the second N+0.67+ site, N+0.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Co2+, one N+0.67+, and one I1- atom. The O–I bond length is 3.66 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one N+0.67+ and one I1- atom. The I–I bond length is 2.85 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one I1- atom. The I–I bond length is 2.68 Å. In the third I1- site, I1- is bonded in a single-bond geometry to one I1- atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one O2- and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBTe4C(OF4)5 by Materials Project

AgBCTe4(OF4)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AgBCTe4(OF4)5 clusters. Ag1+ is bonded in a 7-coordinate geometry to one C4+ and two O2- atoms. The Ag–C bond length is 2.04 Å. There are one shorter (2.31 Å) and one longer (2.45 Å) Ag–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. C4+ is bonded in a linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. There are four inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the third Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.90 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the fourth Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te+5.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Te+5.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC4N6(ClO2)2 by Materials Project

HgC4N6(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgC4N6(O2Cl)2 clusters. Hg2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 3.00 Å. Both Hg–Cl bond lengths are 2.30 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. There are three inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. The N–N bond length is 1.38 Å. In the second N+1.33- site, N+1.33- is bonded in a distorted water-like geometry to two N+1.33- atoms. The N–N bond length is 1.34 Å. In the third N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si17O37 by Materials Project

(SiO2)34(O2)3 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve water molecules and one SiO2 framework. In the SiO2 framework, there are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O 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 second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.63 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the tenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the eleventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl(SiO3)3 by Materials Project

(KAlSi3O8)2O2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one water molecule and one KAlSi3O8 sheet oriented in the (0, 0, 1) direction. In the KAlSi3O8 sheet, K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.99 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) Al–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.68 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa4Si8H16O28F by Materials Project

(KCa4Si8(H4O7)4)2F2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two hydrofluoric acid molecules and one KCa4Si8(H4O7)4 framework. In the KCa4Si8(H4O7)4 framework, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.64 Å. Ca2+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Ca–H bond lengths are 2.36 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. Si4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–2.01 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 distorted single-bond geometry to one Ca2+ and one H1+ atom. The H–H bond length is 0.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnH12(SO7)2 by Materials Project

K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one K2ZnH12(SO7)2 sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.86–3.22 Å. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Zn–O bond lengths. 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth 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 (1.69 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.67 Å) and one longer (1.68 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Zn2+, one H1+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two O2- atoms. The O–O bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Zn2+, one H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN2 by Materials Project

CrN2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.80 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.79 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.78 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.79 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.81 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.82 Å. There are fourteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗