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DOE OSTI2020

Materials Data on Si3MoPt2 by Materials Project

MoPt2Si3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mo4+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mo–Si bond distances ranging from 2.54–2.62 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to five Si+1.33- atoms to form distorted edge-sharing PtSi5 trigonal bipyramids. There are a spread of Pt–Si bond distances ranging from 2.41–2.55 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.74 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to four equivalent Mo4+ and two equivalent Pt atoms. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to two equivalent Mo4+ and four Pt atoms. In the third Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to one Mo4+ and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiP2O7 by Materials Project

MgTiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.47 Å. Ti2+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.10–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSn3O7 by Materials Project

ZnSn3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.55 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.18 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.95–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded to one Zn2+ and three Sn4+ atoms to form a mixture of edge and corner-sharing OZnSn3 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCu(WO4)2 by Materials Project

SmCu(WO4)2 crystallizes in the triclinic P-1 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 2.28–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.15 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 1.81–2.32 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one W6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms. In the seventh O2- site, O2- is bonded to three W6+ and one Cu1+ atom to form distorted edge-sharing OCuW3 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg3P3O11 by Materials Project

LiMg3(PO4)P2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.40 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb5O13 by Materials Project

KO13Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 1.93–2.08 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Sb–O bond distances ranging from 1.96–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd(GaO3)4 by Materials Project

NdLa3(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.04 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.03 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd(CuO4)2 by Materials Project

NdLa3(CuO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.75 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, three La3+, and two Cu2+ atoms to form distorted face-sharing OLa3NdCu2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Nd3+, three La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three La3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, two La3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three La3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on RbV5S8 by Materials Project

RbV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.34 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.40 Å) and two longer (2.42 Å) V–S bond lengths. In the second V3+ site, V3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–S bond distances ranging from 2.28–2.54 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–S bond distances ranging from 2.27–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three V3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and four V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNd(PN2)4 by Materials Project

LiNd(PN2)4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. Nd3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.67 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) P–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, and two P5+ atoms. In the second N3- site, N3- is bonded to one Li1+, one Nd3+, and two P5+ atoms to form distorted edge-sharing NLiNdP2 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiY9(Si3O13)2 by Materials Project

LiY9(SiO4)6O2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.59 Å) Li–O bond lengths. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.71 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.86 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.76 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.77 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Y3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb2Sb4F15 by Materials Project

CsRb2Sb4F15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.52 Å. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.10 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.62 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.15 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Sb3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and two Sb3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to one Cs1+, one Rb1+, and two Sb3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, two Rb1+, and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSi10 by Materials Project

LaSi10 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Si atoms. There are a spread of La–Si bond distances ranging from 3.11–3.46 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to five Si atoms to form corner-sharing SiSi5 trigonal bipyramids. There are three shorter (2.38 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent La and four Si atoms. There are two shorter (2.42 Å) and two longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent La and six Si atoms. There are two shorter (2.50 Å) and two longer (2.75 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to one La and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgNbO15 by Materials Project

KMgNbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.62–3.18 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.34 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.00 Å) and two longer (2.31 Å) Mg–O bond lengths. Nb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.15 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nb and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.43 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. The O–O bond length is 1.38 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.37 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TeO4)3 by Materials Project

K2(TeO4)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.12 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a distorted water-like geometry to one K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Te atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNdFe17 by Materials Project

TbNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.00–3.26 Å. Nd is bonded in a 9-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.01–3.29 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTb2NdFe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the second Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeTb2NdFe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.68 Å. In the fourth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNd2Fe9 cuboctahedra, edges with six FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.62 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.22 Å. In the sixth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on TlPbF7 by Materials Project

TlPbF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.22–2.38 Å. Pb4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.08–2.12 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Pb4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Pb4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Pb4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Tl3+ and one Pb4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Pb4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsRb3(Mo3O10)2 by Materials Project

CsRb3(Mo3O10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.75 Å. There are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.32 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.47 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.20 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.21 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.52 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.51 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.40 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.39 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cs1+, one Rb1+, and two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Cs1+, one Rb1+, and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms.

36 MATERIALS SCIENCE↗

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