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DOE OSTI2020

Materials Data on Li3Mn(PO4)2 by Materials Project

Li3Mn(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.67 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.10 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC6NF4 by Materials Project

C6AsNF4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6AsNF4 clusters. there are six inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three F1- atoms. The C–As bond length is 2.06 Å. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C+1.67+ site, C+1.67+ is bonded in a distorted trigonal planar geometry to one As3-, one N3-, and one F1- atom. The C–As bond length is 1.86 Å. The C–N bond length is 1.42 Å. The C–F bond length is 1.32 Å. In the third C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ and one N3- atom. The C–C bond length is 1.28 Å. The C–N bond length is 1.34 Å. In the fourth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ and one N3- atom. The C–C bond length is 1.27 Å. The C–N bond length is 1.34 Å. In the sixth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ atom. As3- is bonded in an L-shaped geometry to two C+1.67+ atoms. N3- is bonded in a trigonal planar geometry to three C+1.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se by Materials Project

Se is red selenium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight cyclooctaselenium molecules. there are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se–Se bond lengths are 2.36 Å. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se–Se bond lengths are 2.37 Å. In the third Se site, Se is bonded in a water-like geometry to two Se atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Se–Se bond lengths. In the fourth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the fifth Se site, Se is bonded in a water-like geometry to two Se atoms. In the sixth Se site, Se is bonded in a water-like geometry to two Se atoms. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the eighth Se site, Se is bonded in a water-like geometry to two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(NiSe4)2 by Materials Project

Ta11Ni2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.56 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.82 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.56 Å. There are one shorter (2.68 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.84 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.50 Å. There are one shorter (2.62 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Ni and two equivalent Se atoms. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–Se bond lengths are 2.73 Å. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH6Cl2O11 by Materials Project

BaH6O11Cl2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.07 Å) Ba–O bond lengths. 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 0.98 Å. There are three 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 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a water-like geometry to two equivalent Ba and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of two medicinal charcoal molecules; one NaCO3 ribbon oriented in the (0, 0, 1) direction; and one Na2Li3O6 framework. In the NaCO3 ribbon, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a single-bond geometry to two equivalent Na1+ and one C4+ atom. In the Na2Li3O6 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.13 Å) Na–O bond lengths. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+ and two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH36S8Br2(N3O4)3 by Materials Project

Ag(S2O3)4(NH4)9(Br)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight hydrobromic acid molecules, and four Ag(S2O3)4 clusters. In each Ag(S2O3)4 cluster, Ag1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to 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 single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH36S8I2(N3O4)3 by Materials Project

Ag(S2O3)4(NH4)9(I)2 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight hydriodic acid molecules, and four Ag(S2O3)4 clusters. In each Ag(S2O3)4 cluster, Ag1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3S3O2 by Materials Project

C3S3O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four C3S3O2 ribbons oriented in the (1, 1, 0) direction. there are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.78 Å. The C–O bond length is 1.21 Å. In the second C+3.33+ site, C+3.33+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.63 Å) and two longer (1.75 Å) C–S bond length. In the third C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.78 Å. The C–O bond length is 1.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two C+3.33+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two C+3.33+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.33+ and one O2- atom. The S–O bond length is 3.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VFe3O8 by Materials Project

LiVO2(LiFeO2)2FeO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one iron dihydroxide molecule; two LiFeO2 ribbons oriented in the (0, 1, 1) direction; and one LiVO2 ribbon oriented in the (0, 1, 1) direction. In each LiFeO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.61 Å. Fe+2.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.44 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe+2.67+ atom. In the LiVO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.60 Å. V5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.41 Å. O2- is bonded in a linear geometry to one Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiH4SO5 by Materials Project

CsLiH4SO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Cs–H bond lengths are 3.16 Å. There are a spread of Cs–O bond distances ranging from 3.14–3.35 Å. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are three 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Li1+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Li1+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te15W2(Br6O)2 by Materials Project

(WOBr4)2(Te)9(Te2Br)2(TeBr)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of nine tellurium molecules; one Te2Br ribbon oriented in the (1, 0, 0) direction; one TeBr ribbon oriented in the (1, 0, 0) direction; and one WOBr4 ribbon oriented in the (1, 0, 0) direction. In the Te2Br ribbon, there are four inequivalent Te+0.40+ sites. In the first Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.10 Å. In the second Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.14 Å. In the third Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Te–Br bond lengths. In the fourth Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Te–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Te+0.40+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Te+0.40+ atoms. In the TeBr ribbon, there are two inequivalent Te+0.40+ sites. In the first Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Te–Br bond lengths. In the second Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 2.95 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.40+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.40+ atoms. In the WOBr4 ribbon, there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There is one shorter (1.86 Å) and one longer (2.10 Å) W–O bond length. There are a spread of W–Br bond distances ranging from 2.56–2.58 Å. In the second W5+ site, W5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There is one shorter (1.85 Å) and one longer (2.12 Å) W–O bond length. There are a spread of W–Br bond distances ranging from 2.54–2.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W5+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BiH4Cl5O2 by Materials Project

K2BiH4O2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.84 Å. There are a spread of K–Cl bond distances ranging from 3.26–3.67 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.86 Å. There are a spread of K–Cl bond distances ranging from 3.30–3.50 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.27–3.38 Å. Bi3+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.67–2.86 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.98 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form a mixture of distorted corner and edge-sharing ClK4Bi trigonal bipyramids. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiO2 by Materials Project

AgBiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.08 Å. Bi3+ is bonded to six O2- atoms to form distorted edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 tetrahedra. In the second O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn2Au by Materials Project

Li2AuSn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four Sn atoms. All Au–Sn bond lengths are 2.78 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Sn bond lengths are 3.00 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Au bond lengths are 2.78 Å. Both Sn–Sn bond lengths are 3.00 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Au bond lengths are 2.78 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Te2N by Materials Project

U2NTe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one U2NTe2 cluster. U+3.50+ is bonded in a distorted single-bond geometry to one N3- and one Te2- atom. The U–N bond length is 1.98 Å. The U–Te bond length is 3.14 Å. N3- is bonded in a linear geometry to two equivalent U+3.50+ atoms. Te2- is bonded in a distorted single-bond geometry to one U+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(IO3)2 by Materials Project

Mg(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form edge-sharing MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KU11(GeO19)2 by Materials Project

KU11(GeO19)2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.85 Å. There are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. In the second U site, U is bonded to six O atoms to form a mixture of edge and corner-sharing UO6 octahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) U–O bond lengths. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six UO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Ge–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent U atoms. In the third O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two U and one Ge atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Ge atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to three U atoms.

36 MATERIALS SCIENCE↗