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DOE OSTI2020

Materials Data on Li9V3(WO4)7 by Materials Project

Li9V3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.65 Å. V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with two equivalent WO6 octahedra. There are a spread of V–O bond distances ranging from 2.09–2.29 Å. There are three inequivalent W+4.86+ sites. In the first W+4.86+ site, W+4.86+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.38 Å) W–O bond lengths. In the second W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form distorted WO6 octahedra that share edges with two equivalent VO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. In the third W+4.86+ site, W+4.86+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V+4.33+, and three W+4.86+ atoms to form distorted edge-sharing OLi2VW3 octahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+4.33+, and one W+4.86+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one W+4.86+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+4.86+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+4.86+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+4.86+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V+4.33+, and one W+4.86+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+4.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Mg(PO4)7 by Materials Project

Ca9Mg(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.98 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Mg–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Li5(BO2)7 by Materials Project

Rb2Li5(BO2)7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.98 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 1.98–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, one Li1+, and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, three Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, three Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9In(PO4)7 by Materials Project

Ca9In(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.95 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.19 Å) In–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ni2(NO3)7 by Materials Project

Rb3Ni2(NO3)7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.34 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.22 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ni2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ni2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ni2+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ni2+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ni2+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr3(WO4)7 by Materials Project

Li9Cr3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.66 Å. There are three inequivalent W+5.43+ sites. In the first W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are three shorter (1.84 Å) and three longer (2.20 Å) W–O bond lengths. In the second W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the third W+5.43+ site, W+5.43+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of W–O bond distances ranging from 1.79–1.84 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with two equivalent WO4 tetrahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Cr–O bond distances ranging from 1.99–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, three W+5.43+, and one Cr3+ atom to form edge-sharing OLi2CrW3 octahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one W+5.43+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one W+5.43+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+5.43+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+5.43+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one W+5.43+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa9Mg(PO4)7 by Materials Project

Ca9MgNa(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.84 Å) Na–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn10(PO4)7 by Materials Project

LiSn10(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.05 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.32–2.51 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.37–2.76 Å. In the third Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.42 Å) and three longer (2.60 Å) Sn–O bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.75 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is three shorter (1.55 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuO6 by Materials Project

(BaCuO4)4(Ba2Cu2O9)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of seven hydrogen peroxide molecules; one Ba2Cu2O9 sheet oriented in the (0, 0, 1) direction; and one BaCuO4 sheet oriented in the (0, 0, 1) direction. In the Ba2Cu2O9 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.82 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.49 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.22 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.81 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.03 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.97 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.90 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. The O–O bond length is 1.38 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Cu atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the BaCuO4 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.95 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.25 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.76–1.92 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.83 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the ninth O site, O is bonded in a single-bond geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Hf2(MoO4)7 by Materials Project

Ho2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.46 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.77 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Hf2(MoO4)7 by Materials Project

Y2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.47 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.77 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Hf2(MoO4)7 by Materials Project

Gd2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.50 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.76 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Hf2(MoO4)7 by Materials Project

Sm2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.76 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Hf2(MoO4)7 by Materials Project

Eu2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.12 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.76 Å) and two longer (1.84 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Li3Nd3(BO3)7 by Materials Project

K9Li3Nd3(BO3)7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.07 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.85 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.13 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.10 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share an edgeedge with one NdO8 hexagonal bipyramid. There are a spread of K–O bond distances ranging from 2.66–2.76 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share an edgeedge with one KO6 pentagonal pyramid. There are a spread of Nd–O bond distances ranging from 2.43–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.82 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, two Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Li1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Li1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, one Nd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Li1+, one Nd3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(NbS2)7 by Materials Project

Li5(NbS2)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.58 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. There are two shorter (2.56 Å) and four longer (2.57 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are four inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve LiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with ten LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with three equivalent SLi3Nb3 pentagonal pyramids, corners with nine SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to three Li1+ and three Nb+3.29+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eight SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with eight SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the third S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fourth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eleven SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi3Nb3 pentagonal pyramid. In the seventh S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Fe(WO4)7 by Materials Project

Li11Fe(WO4)7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.68 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.63 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.51 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.51 Å. There are five inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.24 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.38 Å. In the fourth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.81 Å. In the fifth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.22 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one W6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and one W6+ atom to form distorted OLi3W tetrahedra that share a cornercorner with one OLi3W tetrahedra and an edgeedge with one OLi2FeW3 octahedra. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three W6+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, three W6+, and one Fe3+ atom to form distorted edge-sharing OLi2FeW3 octahedra. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W6+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one W6+, and one Fe3+ atom to form distorted OLi2FeW tetrahedra that share an edgeedge with one OLi2FeW3 octahedra and an edgeedge with one OLi2FeW tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(VSn)7 by Materials Project

Li22(VSn)7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li sites. In the first Li site, Li is bonded to four Li and four Sn atoms to form distorted LiLi4Sn4 tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.91 Å) Li–Li bond lengths. There are three shorter (2.82 Å) and one longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.84 Å) and three longer (2.89 Å) Li–Li bond lengths. The Li–V bond length is 3.02 Å. All Li–Sn bond lengths are 2.81 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. In the sixth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.82 Å. In the eighth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the ninth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.98 Å. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–V bond lengths. In the tenth Li site, Li is bonded to one Li, four V, and three equivalent Sn atoms to form distorted LiLiV4Sn3 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLiV4Sn3 tetrahedra, and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 3.01 Å. There are three shorter (2.88 Å) and one longer (2.90 Å) Li–V bond lengths. All Li–Sn bond lengths are 3.23 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to one Li, one V, and three equivalent Sn atoms. The Li–Li bond length is 2.85 Å. The Li–V bond length is 2.97 Å. All Li–Sn bond lengths are 2.91 Å. In the twelfth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.99 Å. There are three shorter (2.88 Å) and one longer (2.89 Å) Li–V bond lengths. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six V atoms. There are three shorter (2.80 Å) and three longer (2.84 Å) Li–V bond lengths. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six V and three equivalent Sn atoms. All Li–V bond lengths are 2.81 Å. All Li–Sn bond lengths are 3.30 Å. In the fifteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.32 Å. All Li–Sn bond lengths are 3.29 Å. In the seventeenth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. All Li–Li bond lengths are 2.82 Å. There are three shorter (3.19 Å) and three longer (3.35 Å) Li–Sn bond lengths. In the eighteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the nineteenth Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. There are three shorter (2.81 Å) and one longer (2.89 Å) Li–Sn bond lengths. In the twentieth Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-first Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-second Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLiV4Sn3 tetrahedra. All Li–V bond lengths are 2.87 Å. The Li–Sn bond length is 2.83 Å. There are seven inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.87 Å) V–Sn bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.90 Å) V–Sn bond lengths. In the third V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.78 Å) and three longer (2.87 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.89 Å) V–Sn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the sixth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the seventh V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.85 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Li and four V atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to nine Li and five V atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗