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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Impact of Solution Chemistry on Growth and Structural Features of Mo-Substituted Spinel Iron Oxides

The effect of crystallizing solution chemistry on the chemistry of subsequently as-grown materials was investigated for Mo-substituted iron oxides prepared by thermally activated co-precipitation. In the presence of Mo ions, we find that varying the oxidation state of the iron precursor from Fe(II) to Fe(III) causes a progressive loss of atomic long-range order with the stabilization of 2-4 nm particles for the sample prepared with Fe(III). The oxidation state of the Fe precursor also affects the distribution of Fe and Mo cations within the spinel structure. Increasing the Fe precursor oxidation state gives decreased Fe-ion occupation and increased Mo-ion occupation of tetrahedral sites, as revealed by the extended X-ray absorption fine structure. The stabilization of Mo within tetrahedral sites appears to be unexpected, considering the octahedral preferred coordination number of Mo(VI). The analysis of the atomic structure of the sample prepared with Fe(III) indicates a local ordering of vacancies and that the occupation of tetrahedral sites by Mo induces a contraction of the interatomic distances within the polyhedra as compared to Fe atoms. Moreover, the occupancy of Mo into the thermodynamic site preference of a Mo dopant in Fe 2 O 3 assessed by density functional theory calculations points to a stronger preference for Mo substitution at octahedral sites. Hence, we suggest that the synthetized compound is thermodynamically metastable, that is, kinetically trapped. Such a state is suggested to be a consequence of the tetrahedral site occupation by Mo ions. The population of these sites, known to be reactive sites enabling particle growth, is concomitant with the stabilization of very small particles. Furthermore, we confirmed our hypothesis by using a blank experiment without Mo ions, further supporting the impact of tetrahedral Mo ions on the growth of iron oxide nanoparticles. Our findings provide new insights into the relationships between the Fechemistry of the crystallizing solution and the structural features of the as-grown Mo-substituted Fe-oxide materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on KDy(SeO4)2 by Materials Project

KDy(SeO4)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.38 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.29 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.59 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.69 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the fourth Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Dy3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Dy3+, and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Dy3+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Dy3+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Dy3+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Dy3+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Dy3+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Dy3+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi(ClO4)5 by Materials Project

Rb2Bi(O4Cl)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.56 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.44 Å. Bi is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.51 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a water-like geometry to one Bi and one Cl atom. The O–Cl bond length is 1.52 Å. In the ninth O site, O is bonded in a single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.47 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.47 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.56 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.54 Å. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fifth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKNaLi13(SiO4)4 by Materials Project

CsKNaLi13(SiO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.10 Å. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.82 Å. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.54–2.61 Å. There are fourteen inequivalent Li1+ sites. In the first 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 1.89–2.34 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 1.86–2.23 Å. In the third 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 1.91–2.28 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.31 Å. In the fifth 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 1.91–2.30 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.20 Å. In the eighth 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 1.85–2.29 Å. In the ninth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.91 Å. In the tenth 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 1.90–2.30 Å. In the eleventh 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 1.91–2.31 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.26 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.24 Å. In the fourteenth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.92 Å. There are four 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 1.65–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and corners with three LiO4 trigonal pyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca29ZrSi16(O7F2)8 by Materials Project

Na2Ca29ZrSi16(O7F2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. There are a spread of Na–F bond distances ranging from 2.28–2.57 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Na–O bond distances ranging from 2.42–2.81 Å. There are a spread of Na–F bond distances ranging from 2.39–2.64 Å. There are twenty-nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–F bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. The Ca–F bond length is 2.30 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.25–2.74 Å. The Ca–F bond length is 2.27 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.35 Å) and one longer (2.66 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.37 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.37–2.61 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.32 Å) and one longer (2.39 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.23–2.27 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to one Si, six O, and one F atom. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–O bond distances ranging from 2.39–3.10 Å. The Ca–F bond length is 2.85 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. The Ca–F bond length is 2.45 Å. In the ninth Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.84 Å. The Ca–F bond length is 2.22 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. There are one shorter (2.40 Å) and one longer (2.67 Å) Ca–F bond lengths. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. The Ca–F bond length is 2.31 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. The Ca–F bond length is 2.30 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.66 Å. There are one shorter (2.29 Å) and one longer (2.44 Å) Ca–F bond lengths. In the fourteenth Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are two shorter (2.35 Å) and one longer (2.50 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.25–2.84 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.21 Å) and one longer (2.34 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.13–2.28 Å. In the sixteenth Ca site, Ca is bonded in a 7-coordinate geometry to one Si, four O, and two F atoms. The Ca–Si bond length is 2.87 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.71 Å. There are one shorter (2.29 Å) and one longer (2.37 Å) Ca–F bond lengths. In the seventeenth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. The Ca–F bond length is 2.63 Å. In the eighteenth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. The Ca–F bond length is 2.17 Å. In the nineteenth Ca site, Ca is bonded to three O and three F atoms to form distorted CaO3F3 pentagonal pyramids that share corners with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.52 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. There are one shorter (2.39 Å) and one longer (2.40 Å) Ca–F bond lengths. In the twenty-first Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. The Ca–F bond length is 2.44 Å. In the twenty-second Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.20–2.51 Å. The Ca–F bond length is 2.38 Å. In the twenty-third Ca site, Ca is bonded in a 7-coordinate geometry to one Si, five O, and one F atom. The Ca–Si bond length is 2.86 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. The Ca–F bond length is 2.75 Å. In the twenty-fourth Ca site, Ca is bonded in a 4-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.11 Å. There are one shorter (2.21 Å) and one longer (2.35 Å) Ca–F bond lengths. In the twenty-fifth Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.30–2.58 Å. The Ca–F bond length is 2.22 Å. In the twenty-sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.36 Å) and one longer (2.52 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.27–2.30 Å. In the twenty-seventh Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.61 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.60 Å. In the twenty-eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. The Ca–F bond length is 2.26 Å. In the twenty-ninth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–3.03 Å. The Ca–F bond length is 2.42 Å. Zr is bonded to six O and one F atom to form distorted ZrO6F pentagonal bipyramids that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.26 Å. The Zr–F bond length is 2.18 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one ZrO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.74 Å. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the seventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.65–1.75 Å. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the tenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.78 Å. In the eleventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.83 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the thirteenth Si site, Si is bonded in a 3-coordinate geometry to two O and one F atom. There is one shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. The Si–F bond length is 1.88 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifteenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the sixteenth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ca, one Si, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded to one Na, two Ca, and one Si atom to form distorted ONaCa2Si trigonal pyramids that share a cornercorner with one OCa3O tetrahedra, a cornercorner with one FCa4 tetrahedra, an edgeedge with one ONaCaZrSi tetrahedra, and edges with two FNaCa3 tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with three FNaCa3 tetrahedra and an edgeedge with one OCa3Si tetrahedra. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the sixteenth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi(PO4)2 by Materials Project

Li3Bi(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first 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 2.04–2.44 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 2.05–2.66 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 2.02–2.67 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 2.03–2.66 Å. In the fifth 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 1.95–2.50 Å. In the sixth 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 2.01–2.64 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.83 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.82 Å. There are four 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 (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two equivalent Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two equivalent Bi3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y8Cu3(GeSe7)3 by Materials Project

Y8Cu3(GeSe7)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.91–3.50 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.06 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.38 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.91–3.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.22 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.35 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.88–3.42 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.13 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.36–2.38 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–Se bond lengths. In the third Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Cu–Se bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.34–2.42 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.39–2.43 Å. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the eleventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twelfth Se2- site, Se2- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ and one Cu2+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y8Cu3(GeS7)3 by Materials Project

Y8Cu3(GeS7)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.08 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.78–3.33 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.24 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.29 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.38 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.25 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.78–3.35 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.37 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.18–2.26 Å. In the third Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Cu–S bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.17–2.26 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the tenth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn2(BH4)5 by Materials Project

NaZn2(BH4)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two NaZn2(BH4)5 frameworks. Na1+ is bonded in a 7-coordinate geometry to eight H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.30–2.67 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.83–1.98 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.82–2.06 Å. There are five inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.27 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fifth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. There are twenty inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the seventeenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eighteenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the nineteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twentieth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy12Si5S28 by Materials Project

Dy12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.75–2.94 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.38 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.38 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–2.95 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.36 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–2.95 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.68–3.14 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.08 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.08 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.13 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.08 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–3.13 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.34–2.39 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Si4+ atom. In the third S2- site, S2- is bonded to three Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the fourth S2- site, S2- is bonded to three Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded to four Dy3+ atoms to form distorted corner-sharing SDy4 trigonal pyramids. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted square co-planar geometry to four Dy3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted square co-planar geometry to four Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrH20S4N5O16 by Materials Project

PrNH4S4O16(NH4)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of sixteen ammonium molecules and two PrNH4S4O16 ribbons oriented in the (0, 0, 1) direction. In each PrNH4S4O16 ribbon, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.83 Å. N+3.40+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ and one O2- atom. The H–O bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGd(SeO4)2 by Materials Project

KGd(SeO4)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.29 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.41 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.64 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.76 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. In the fourth Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Gd3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Gd3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Gd3+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Gd3+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Gd3+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Gd3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SO4)5 by Materials Project

Ba(SO4)5 is Iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two Ba(SO4)5 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the seventeenth O site, O is bonded in a single-bond geometry to one S atom. In the eighteenth O site, O is bonded in a single-bond geometry to one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn2(BH4)5 by Materials Project

NaZn2(BH4)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two NaZn2(BH4)5 frameworks. Na1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.29–2.54 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.79–1.93 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.83–2.15 Å. There are five inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the fifth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. There are twenty inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Na1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Na1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventeenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the eighteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the nineteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twentieth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr(SeO4)2 by Materials Project

KEr(SeO4)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two 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 2.68–3.35 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.58 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.71 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. In the fourth Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Er3+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Er3+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Er3+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Er3+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Er3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H13Se2N3O8 by Materials Project

(NH4)5NH5Se2O8H(SeO4)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five ammonium molecules, one H(SeO4)2 cluster, and one NH5Se2O8 cluster. In the H(SeO4)2 cluster, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the NH5Se2O8 cluster, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.03 Å) and three longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.73 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPHO4 by Materials Project

BaHPO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.87 Å. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.96 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to two H1+ and nine O2- atoms. There are one shorter (2.94 Å) and one longer (3.03 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.74–3.17 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.54 Å) and one longer (1.62 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to one Ba2+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.46 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two Ba2+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(MoO4)3 by Materials Project

Pr2Mo3O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.58 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.59 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.57 Å. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.86 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.85 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom.

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