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DOE OSTI2020

Materials Data on K3Al3Si3(WO3)4 by Materials Project

(W)3K6W5Al6Si6O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of three tungsten molecules and one K6W5Al6Si6O24 framework. In the K6W5Al6Si6O24 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.38 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.01 Å. In the fourth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the fifth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.00 Å. There are five inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted single-bond geometry to one O2- atom. The W–O bond length is 2.24 Å. In the second W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.30 Å. In the third W2+ site, W2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) W–O bond lengths. In the fourth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.39 Å. In the fifth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.42 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the sixth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Al3+, and one Si+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10P6CO27 by Materials Project

Ca10(PO4)6(CO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.42 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.83 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.69 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.40 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six 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 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids. 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. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14MnP9(O12F)3 by Materials Project

Ca14MnP9(O12F)3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are fifteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.78 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.36–2.74 Å. The Ca–F bond length is 2.32 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. The Ca–F bond length is 2.32 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. The Ca–F bond length is 2.32 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. The Ca–F bond length is 2.32 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. The Ca–F bond length is 2.32 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.36–2.74 Å. The Ca–F bond length is 2.32 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.39 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.39 Å) Mn–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. The O–Ca bond length is 2.78 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. The O–Ca bond length is 2.43 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. The O–Ca bond length is 2.49 Å. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si10Pb8(CO16)3 by Materials Project

Mg9Pb8Si10(CO16)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent Pb+3.25+ sites. In the first Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the second Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the third Pb+3.25+ site, Pb+3.25+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.97 Å. In the fourth Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a tetrahedral geometry to four Pb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.87–2.94 Å. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Fe3O5)5 by Materials Project

Ca3Fe15O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six FeO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. There are sixteen inequivalent Fe+2.93+ sites. In the first Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the second Fe+2.93+ site, Fe+2.93+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the third Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fourth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the fifth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.00 Å) and three longer (2.10 Å) Fe–O bond lengths. In the sixth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the seventh Fe+2.93+ site, Fe+2.93+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the eighth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the ninth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the tenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. In the eleventh Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the twelfth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the thirteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.10 Å. In the fourteenth Fe+2.93+ site, Fe+2.93+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.50 Å. In the fifteenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.36 Å. In the sixteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 tetrahedra that share corners with three equivalent OCaFe3 tetrahedra, corners with three equivalent OFe5 trigonal bipyramids, and corners with three OCaFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the eighth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 trigonal pyramids that share a cornercorner with one OCaFe3 tetrahedra, corners with eight OFe4 trigonal pyramids, and edges with two OCaFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OFe4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe3 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twentieth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twenty-second O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with three OCa2Fe2 tetrahedra, corners with three equivalent OCa2Fe3 trigonal bipyramids, corners with four OFe4 trigonal pyramids, and edges with three OCa2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six OCaFe3 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to five Fe+2.93+ atoms to form OFe5 trigonal bipyramids that share corners with six equivalent OCaFe3 tetrahedra and corners with two equivalent OFe4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10(Si2O9)3 by Materials Project

La10Si6O27 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.19–2.85 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.26–3.03 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 2.46–2.93 Å. In the fourth 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 2.47–3.01 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.82 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.76 Å. In the seventh La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 Å. In the eighth 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 2.33–2.85 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.93 Å. In the tenth 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 2.24–2.99 Å. There are six 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 1.64–1.66 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 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7Te4(BrO2)6 by Materials Project

Co7(TeO3)4Br6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.80 Å) Co–Br bond lengths. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. There are one shorter (2.56 Å) and one longer (2.81 Å) Co–Br bond lengths. In the sixth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the seventh Co2+ site, Co2+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing CoBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.77 Å. In the eighth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.65 Å. In the ninth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.57 Å) and one longer (3.08 Å) Co–Br bond lengths. In the tenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the eleventh Co2+ site, Co2+ is bonded in a distorted linear geometry to two O2- and four Br1- atoms. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.80 Å. In the twelfth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.67 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fourteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.06 Å) Co–Br bond lengths. There are eight inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. The Te–Br bond length is 3.47 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. The Te–Br bond length is 3.47 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. The Te–Br bond length is 3.48 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. The Te–Br bond length is 3.46 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zr6Si7(PO18)2 by Materials Project

Na10Zr6Si7(PO18)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.10 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.89 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.81 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.03 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.03 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.02 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the twentieth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.97 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.12 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the tenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.98–2.34 Å. In the eleventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are fourteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrB8O13 by Materials Project

SrB8O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.19 Å. There are sixteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the tenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the eleventh B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Al6Si6O25 by Materials Project

Na8Al6Si6O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.49 Å) and three longer (2.63 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.26 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.26 Å. In the sixth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. All Na–O bond lengths are 2.23 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a tetrahedral geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7LaCu4(BiO3)8 by Materials Project

Sr7LaCu4(BiO3)8 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with two BiO5 square pyramids, a cornercorner with one CuO5 trigonal bipyramid, and a cornercorner with one BiO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.11 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–3.17 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.88 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.87 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one BiO5 trigonal bipyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.12 Å) and two longer (2.20 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.83 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.19–2.62 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.99 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 pentagonal pyramid and a cornercorner with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.20–2.67 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form OSr4Bi trigonal bipyramids that share a cornercorner with one OSr3CuBi2 octahedra, a cornercorner with one OSr3Bi tetrahedra, a cornercorner with one OSr2CuBi2 trigonal bipyramid, and an edgeedge with one OSr2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted OSr2Bi3 trigonal bipyramids that share a cornercorner with one OSr2CuBi2 trigonal bipyramid, an edgeedge with one OSr4Bi trigonal bipyramid, and a faceface with one OSr3CuBi2 octahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+, one Cu+1.75+, and two Bi3+ atoms to form distorted OSr2CuBi2 trigonal bipyramids that share corners with two OSr4Bi trigonal bipyramids and an edgeedge with one OSr3Bi tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Bi3+, and one O2- atom. The O–O bond length is 1.52 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Cu+1.75+, and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Cu+1.75+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share a cornercorner with one OSr3CuBi2 octahedra, a cornercorner with one OSr4Bi trigonal bipyramid, and an edgeedge with one OSr2CuBi2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Bi3+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to three Sr2+, one Cu+1.75+, and two Bi3+ atoms to form distorted OSr3CuBi2 octahedra that share a cornercorner with one OSr3Bi tetrahedra, a cornercorner with one OSr4Bi trigonal bipyramid, and a faceface with one OSr2Bi3 trigonal bipyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Cu+1.75+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one La3+, one Cu+1.75+, and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+, one La3+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Cu+1.75+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MgZr(PO4)3 by Materials Project

Na3MgZr(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.01 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.03 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.67 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.67 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.05 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.04 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.69 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.05 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.07 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.18 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.18 Å. There are eighteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventeenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Na1+, one Mg2+, and one P5+ atom to form a mixture of distorted edge, corner, and face-sharing ONa3MgP trigonal bipyramids. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ca6Nd5Zr16O48 by Materials Project

Na5Ca6Nd5Zr16O48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.04 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.01 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.02 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.85 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.86 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.71 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Zr–O bond distances ranging from 2.10–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Zr–O bond distances ranging from 2.01–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Ca2+, and two Zr4+ atoms to form distorted ONaCaZr2 tetrahedra that share a cornercorner with one ONaNdZr2 tetrahedra and a cornercorner with one ONd2Zr2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Zr4+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+, one Nd3+, and two Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Nd3+ and two equivalent Zr4+ atoms to form distorted corner-sharing ONd2Zr2 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Na1+, one Nd3+, and two equivalent Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Zr4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Zr4+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Na1+, one Nd3+, and two Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Nd3+ and two equivalent Zr4+ atoms to form distorted corner-sharing ONd2Zr2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Na1+, one Nd3+, and two equivalent Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3MoO7 by Materials Project

Sm3MoO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with three SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the third Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the fourth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two MoO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Sm–O bond distances ranging from 2.32–2.57 Å. In the fifth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the sixth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the seventh Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.58 Å. In the eighth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, edges with two MoO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.57 Å. In the ninth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the tenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.95 Å. In the eleventh Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.92 Å. In the twelfth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.92 Å. In the thirteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the fourteenth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the fifteenth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.57 Å. In the sixteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.58 Å. In the seventeenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the eighteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the nineteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the twentieth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the twenty-first Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the twenty-second Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.92 Å. In the twenty-third Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the twenty-fourth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.88 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with three SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with three SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with three SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the seventh Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with three SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the eighth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm+2.67+ atoms to form OSm4 tetrahedra that share corners with eight OSm3Mo tetrahedra, corners with two OSm3Mo trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Mo trigonal pyramid. In the second O2- site, O2- is bonded to four Sm+2.67+ atoms to form OSm4 tetrahedra that share corners with eight OSm3Mo tetrahedra, corners with two OSm3Mo trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Mo trigonal pyramid. In the third O2- site, O2- is bonded to four Sm+2.67+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sm+2.67+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm+2.67+ and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm+2.67+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm+2.67+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm+2.67+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo trigonal pyramids that share corners with four OSm4 tetrahedra and edges with four OSm3Mo tetrahedra. In the tenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo trigonal pyramids that share corners with four OSm4 tetrahedra and edges with four OSm3Mo tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form a mixture of distorted edge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3CaZrWO9 by Materials Project

Ba3CaZrWO9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Ba2+ sites. In the first 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 2.82–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.21 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.31 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.29 Å. In the fifth 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 2.67–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the ninth 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 2.69–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.02 Å. In the eleventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. In the twelfth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.05 Å. In the sixteenth 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 2.74–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. In the eighteenth 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 2.75–3.08 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ca–O bond distances ranging from 2.21–2.45 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ca–O bond distances ranging from 2.18–2.50 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–O bond distances ranging from 2.20–2.54 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are three shorter (2.23 Å) and three longer (2.46 Å) Ca–O bond lengths. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.06 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (2.07 Å) and three longer (2.14 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Zr–O bond distances ranging from 2.04–2.31 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is three shorter (1.90 Å) and three longer (2.04 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of W–O bond distances ranging from 1.88–2.11 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 2.08–2.15 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.99–2.08 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of W–O bond distances ranging from 1.92–2.19 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is three shorter (1.92 Å) and three longer (2.02 Å) W–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the seventeenth O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Bi4O29 by Materials Project

Cr8Bi4O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Cr+5.75+ sites. In the first Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.76 Å. In the second Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.78 Å. In the third Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the fourth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.75 Å. In the fifth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.75 Å. In the sixth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. In the seventh Cr+5.75+ site, Cr+5.75+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–1.83 Å. In the eighth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. There are four 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 2.34–2.64 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 2.29–2.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with six CrO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and two equivalent Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe4(BO3)4 by Materials Project

Li3Fe4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.90–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.37 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.19 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.15 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.33 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe4(BO3)4 by Materials Project

Li3Fe4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.15 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 1.98–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. There are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.33 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.32 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.27 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.11 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.22 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.24 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.25+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.25+, and one B3+ atom.

36 MATERIALS SCIENCE↗