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DOE OSTI2020

Materials Data on Al4H50S7O52 by Materials Project

Al4H50S7O52 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.92 Å. There are twenty-five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the twenty-fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S site, S is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.56 Å) and two longer (1.61 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the second O site, O is bonded in a trigonal planar geometry to two H and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one H and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two H and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one S atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one H and one S atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one S atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two H atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to one H and one S atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one H and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8H10O17 by Materials Project

Fe8H10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Fe–O bond distances ranging from 1.92–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.54 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–O bond distances ranging from 1.98–2.39 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms. In the thirty-third O2- site, O2- is bonded in a water-like geometry to one Fe3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a water-like geometry to one Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVFe(P2O7)2 by Materials Project

LiVFe(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.01 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.79 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.52 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.80 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.66 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (2.01 Å) Li–O bond length. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.14 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.04 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.15 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.10 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.21 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4C by Materials Project

B4C crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifty-six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.62–2.06 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.92 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.99 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.63–2.03 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.66–1.90 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.69 Å. The B–C bond length is 1.59 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to three B and one C atom. The B–B bond length is 1.85 Å. The B–C bond length is 1.71 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.67 Å. In the ninth B site, B is bonded in a single-bond geometry to three B and one C atom. The B–B bond length is 1.72 Å. The B–C bond length is 1.38 Å. In the tenth B site, B is bonded in a 6-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.68–1.91 Å. The B–C bond length is 2.03 Å. In the eleventh B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.87 Å. The B–C bond length is 1.72 Å. In the twelfth B site, B is bonded in a distorted bent 120 degrees geometry to three B and two C atoms. There are a spread of B–B bond distances ranging from 1.68–1.98 Å. Both B–C bond lengths are 1.59 Å. In the thirteenth B site, B is bonded in a single-bond geometry to one B and one C atom. The B–B bond length is 1.73 Å. The B–C bond length is 1.38 Å. In the fourteenth B site, B is bonded in a 1-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. The B–C bond length is 1.81 Å. In the fifteenth B site, B is bonded in a distorted bent 120 degrees geometry to three B and two C atoms. The B–B bond length is 1.84 Å. There is one shorter (1.39 Å) and one longer (1.68 Å) B–C bond length. In the sixteenth B site, B is bonded in a distorted single-bond geometry to three B and one C atom. There is one shorter (1.64 Å) and one longer (2.01 Å) B–B bond length. The B–C bond length is 1.58 Å. In the seventeenth B site, B is bonded in a 1-coordinate geometry to four B and two C atoms. The B–B bond length is 1.66 Å. There is one shorter (1.72 Å) and one longer (1.81 Å) B–C bond length. In the eighteenth B site, B is bonded in a 6-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.64–1.85 Å. The B–C bond length is 2.00 Å. In the nineteenth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.78 Å. The B–C bond length is 1.59 Å. In the twentieth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.72 Å. In the twenty-first B site, B is bonded in a single-bond geometry to two B and one C atom. The B–B bond length is 1.89 Å. The B–C bond length is 1.38 Å. In the twenty-second B site, B is bonded in a 1-coordinate geometry to two B and one C atom. The B–B bond length is 1.69 Å. The B–C bond length is 1.65 Å. In the twenty-third B site, B is bonded in a distorted bent 120 degrees geometry to three B and two C atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) B–B bond length. There is one shorter (1.39 Å) and one longer (1.67 Å) B–C bond length. In the twenty-fourth B site, B is bonded in a 1-coordinate geometry to four B and two C atoms. There is one shorter (1.67 Å) and one longer (1.88 Å) B–B bond length. There is one shorter (1.74 Å) and one longer (1.83 Å) B–C bond length. In the twenty-fifth B site, B is bonded in a distorted single-bond geometry to two B and two C atoms. The B–B bond length is 1.62 Å. There is one shorter (1.59 Å) and one longer (1.95 Å) B–C bond length. In the twenty-sixth B site, B is bonded in a distorted single-bond geometry to three B and one C atom. The B–B bond length is 2.04 Å. The B–C bond length is 1.66 Å. In the twenty-seventh B site, B is bonded in a 1-coordinate geometry to five B and one C atom. The B–C bond length is 1.81 Å. In the twenty-eighth B site, B is bonded in a 6-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.61–1.86 Å. The B–C bond length is 2.00 Å. In the twenty-ninth B site, B is bonded in a distorted bent 120 degrees geometry to one B and two C atoms. The B–B bond length is 1.86 Å. There is one shorter (1.62 Å) and one longer (1.72 Å) B–C bond length. In the thirtieth B site, B is bonded in a distorted single-bond geometry to one B and one C atom. The B–C bond length is 1.58 Å. In the thirty-first B site, B is bonded in a single-bond geometry to two B and one C atom. There is one shorter (1.73 Å) and one longer (1.93 Å) B–B bond length. The B–C bond length is 1.38 Å. In the thirty-second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.67–2.00 Å. In the thirty-third B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.69 Å. The B–C bond length is 1.64 Å. In the thirty-fourth B site, B is bonded in a 1-coordinate geometry to two B and two C atoms. The B–B bond length is 1.73 Å. There is one shorter (1.39 Å) and one longer (1.84 Å) B–C bond length. In the thirty-fifth B site, B is bonded in a distorted single-bond geometry to three B and one C atom. There is one shorter (1.67 Å) and one longer (1.85 Å) B–B bond length. The B–C bond length is 1.71 Å. In the thirty-sixth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.58 Å. In the thirty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 2.08 Å. In the thirty-eighth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.67 Å. In the thirty-ninth B site, B is bonded in a distorted bent 120 degrees geometry to one B and two C atoms. The B–B bond length is 1.86 Å. There is one shorter (1.63 Å) and one longer (1.72 Å) B–C bond length. In the fortieth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.57 Å. In the forty-first B site, B is bonded in a single-bond geometry to one B and one C atom. The B–B bond length is 1.73 Å. The B–C bond length is 1.38 Å. In the forty-second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.98 Å. In the forty-third B site, B is bonded in a 1-coordinate geometry to two B and two C atoms. The B–B bond length is 1.72 Å. There is one shorter (1.39 Å) and one longer (1.85 Å) B–C bond length. In the forty-fourth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.86 Å. The B–C bond length is 1.71 Å. In the forty-fifth B site, B is bonded in a 2-coordinate geometry to two B and two C atoms. The B–B bond length is 1.61 Å. There is one shorter (1.59 Å) and one longer (1.73 Å) B–C bond length. In the forty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 2.06 Å. In the forty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. In the forty-eighth B site, B is bonded in a single-bond geometry to two B and one C atom. The B–B bond length is 1.73 Å. The B–C bond length is 1.38 Å. In the forty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.98 Å. In the fiftieth B site, B is bonded in a 2-coordinate geometry to two B and two C atoms. The B–B bond length is 1.62 Å. There is one shorter (1.59 Å) and one longer (1.71 Å) B–C bond length. In the fifty-first B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.86 Å. The B–C bond length is 1.70 Å. In the fifty-second B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 2.07 Å. The B–C bond length is 1.67 Å. In the fifty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. In the fifty-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.71 Å) and one longer (1.84 Å) B–B bond length. In the fifty-fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 2.08 Å. In the fifty-sixth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.67 Å. There are fourteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three B atoms. In the second C site, C is bonded in a 6-coordinate geometry to six B atoms. In the third C site, C is bonded in a trigonal planar geometry to three B atoms. In the fourth C site, C is bonded in a trigonal planar geometry to three B atoms. In the fifth C site, C is bonded in a 6-coordinate geometry to six B atoms. In the sixth C site, C is bonded in a 6-coordinate geometry to six B atoms. In the seventh C site, C is bonded in a trigonal planar geometry to three B atoms. In the eighth C site, C is bonded in a trigonal planar geometry to three B atoms. In the ninth C site, C is bonded in a 6-coordinate geometry to six B atoms. In the tenth C site, C is bonded in a trigonal planar geometry to three B atoms. In the eleventh C site, C is bonded in a trigonal planar geometry to three B atoms. In the twelfth C site, C is bonded in a trigonal planar geometry to three B atoms. In the thirteenth C site, C is bonded in a trigonal planar geometry to three B atoms. In the fourteenth C site, C is bonded in a trigonal planar geometry to three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Ti22O48 by Materials Project

Li13Ti22O48 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.01 Å) and one longer (2.04 Å) Li–O bond lengths. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (1.98 Å) and three longer (2.02 Å) Li–O bond lengths. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Li–O bond lengths. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. There are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Ti–O bond lengths. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, edges with two OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the third O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with four OLi2Ti2 trigonal pyramids, edges with two equivalent OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with six OLiTi3 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the ninth O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 trigonal pyramids that share corners with eight OLi2Ti2 trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the thirteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventeenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the nineteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the twenty-first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-second O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with six OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi3 tetrahedra, and edges with two equivalent OLiTi3 trigonal pyramids. In the twenty-third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-seventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the twenty-ninth O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Nb3O24 by Materials Project

Sc11Nb3O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.67 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.20 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the fourth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.46 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.25 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.66 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.23 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.21 Å. In the ninth Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the tenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sc–O bond distances ranging from 2.04–2.41 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.20 Å. In the thirteenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.45 Å. In the fourteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.69 Å. In the fifteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the sixteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.68 Å. In the seventeenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.60 Å. In the eighteenth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.24 Å. In the nineteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.68 Å. In the twentieth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.67 Å. In the twenty-first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.18 Å. In the twenty-second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.28 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.38 Å. In the third Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.55 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.96–2.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the ninth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with six OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc3Nb tetrahedra. In the eighteenth O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-second O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form OSc3Nb tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with seven OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with four OSc4 tetrahedra, corners with two equivalent OSc3Nb trigonal pyramids, and edges with three OSc3Nb tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li15Nb16O48 by Materials Project

Li15Nb16O48 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.09 Å) and three longer (2.27 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.10 Å) and three longer (2.28 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.30 Å) Li–O bond lengths. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are three shorter (1.90 Å) and three longer (2.17 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.91 Å) and three longer (2.14 Å) Nb–O bond lengths. In the fourth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.91 Å) and three longer (2.16 Å) Nb–O bond lengths. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the ninth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2CdSe4 by Materials Project

Er2CdSe4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (2.70 Å) and one longer (2.72 Å) Er–Se bond lengths. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three ErSe4 tetrahedra, corners with three CdSe4 tetrahedra, edges with two CdSe6 octahedra, and edges with four equivalent ErSe6 octahedra. There are a spread of Er–Se bond distances ranging from 2.83–2.88 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe4 tetrahedra, corners with five CdSe4 tetrahedra, an edgeedge with one CdSe6 octahedra, and edges with five ErSe6 octahedra. There are a spread of Er–Se bond distances ranging from 2.83–2.88 Å. In the fourth Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.70 Å) and one longer (2.73 Å) Er–Se bond lengths. In the fifth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the sixth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. There are three shorter (2.84 Å) and three longer (2.86 Å) Er–Se bond lengths. In the seventh Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the eighth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the ninth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the tenth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe4 tetrahedra, corners with four CdSe4 tetrahedra, an edgeedge with one CdSe6 octahedra, and edges with five ErSe6 octahedra. There are two shorter (2.84 Å) and four longer (2.85 Å) Er–Se bond lengths. In the eleventh Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. There are three shorter (2.84 Å) and three longer (2.86 Å) Er–Se bond lengths. There are eleven inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.68 Å) and one longer (2.74 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.68 Å) and one longer (2.74 Å) Cd–Se bond lengths. In the third Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three equivalent ErSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six ErSe6 octahedra. There are three shorter (2.82 Å) and three longer (2.91 Å) Cd–Se bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three equivalent ErSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six ErSe6 octahedra. There are three shorter (2.83 Å) and three longer (2.90 Å) Cd–Se bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.70 Å. In the seventh Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.70 Å. In the eighth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cd–Se bond lengths are 2.70 Å. In the ninth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cd–Se bond lengths are 2.70 Å. In the tenth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the eleventh Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Cd2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the third Se2- site, Se2- is bonded to three Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SeEr3Cd trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Cd2+ atoms. In the fifth Se2- site, Se2- is bonded to four Er3+ atoms to form a mixture of distorted corner and edge-sharing SeEr4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the eighth Se2- site, Se2- is bonded to three Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SeEr3Cd trigonal pyramids. In the ninth Se2- site, Se2- is bonded to four Er3+ atoms to form a mixture of distorted corner and edge-sharing SeEr4 trigonal pyramids. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. The Se–Er bond length is 2.85 Å. The Se–Cd bond length is 2.70 Å. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. The Se–Er bond length is 2.85 Å. In the seventeenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Er3+ and one Cd2+ atom. In the eighteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the twenty-first Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Er3+ and one Cd2+ atom. The Se–Cd bond length is 2.70 Å. In the twenty-second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the twenty-third Se2- site, Se2- is bonded to three Er3+ and one Cd2+ atom to form distorted SeEr3Cd trigonal pyramids that share corners with three SeEr4 trigonal pyramids and edges with three SeEr3Cd trigonal pyramids. In the twenty-fourth Se2- site, Se2- is bonded to three equivalent Er3+ and one Cd2+ atom to form distorted edge-sharing SeEr3Cd trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zr12B2I5Cl23 by Materials Project

Na2Zr12B2I5Cl23 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one I1- and six Cl1- atoms. The Na–I bond length is 3.43 Å. There are a spread of Na–Cl bond distances ranging from 2.88–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to two I1- and five Cl1- atoms. There are one shorter (3.17 Å) and one longer (3.40 Å) Na–I bond lengths. There are a spread of Na–Cl bond distances ranging from 2.79–3.03 Å. There are twelve inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to one B, two I1-, and three Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. The Zr–B bond length is 2.32 Å. There are one shorter (2.94 Å) and one longer (3.26 Å) Zr–I bond lengths. There are two shorter (2.53 Å) and one longer (2.60 Å) Zr–Cl bond lengths. In the second Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBI2Cl3 octahedra and edges with four ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. The Zr–B bond length is 2.32 Å. The Zr–I bond length is 3.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.59 Å. In the third Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBICl4 octahedra and edges with four ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.24 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.57 Å. In the fourth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.24 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.57 Å. In the fifth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.27 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.59 Å. In the sixth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.26 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.60 Å. In the seventh Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.32 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.58 Å. In the eighth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.60 Å. In the ninth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBI2Cl3 octahedra and edges with four ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. The Zr–B bond length is 2.32 Å. The Zr–I bond length is 3.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.58 Å. In the tenth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBICl4 octahedra and edges with four ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.58 Å. In the eleventh Zr+2.17+ site, Zr+2.17+ is bonded to one B, two I1-, and three Cl1- atoms to form distorted ZrBI2Cl3 octahedra that share corners with three ZrBICl4 octahedra and edges with four ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. The Zr–B bond length is 2.32 Å. There are one shorter (2.89 Å) and one longer (3.25 Å) Zr–I bond lengths. There are a spread of Zr–Cl bond distances ranging from 2.53–2.61 Å. In the twelfth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBI2Cl3 octahedra and edges with four ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. The Zr–B bond length is 2.32 Å. The Zr–I bond length is 3.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.58 Å. There are two inequivalent B sites. In the first B site, B is bonded in an octahedral geometry to six Zr+2.17+ atoms. In the second B site, B is bonded in an octahedral geometry to six Zr+2.17+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to three Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to three Zr+2.17+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. There are twenty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Na1+ and two Zr+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu3 by Materials Project

MgAu3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.98 Å. In the second Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the third Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the fifth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–3.00 Å. In the sixth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the seventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the eighth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the ninth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.97 Å. In the tenth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.98 Å. In the eleventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.96 Å. In the twelfth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. There are twenty-four inequivalent Au sites. In the first Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the third Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fourth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fifth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the sixth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the seventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the ninth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the tenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eleventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twelfth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the thirteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fourteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fifteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the sixteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the seventeenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the nineteenth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twentieth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the twenty-first Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twenty-second Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the twenty-third Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twenty-fourth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4In6O13 by Materials Project

Ba4In6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.82–3.11 Å. In the second 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 2.82–3.10 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.12 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 2.82–3.10 Å. In the sixth 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 2.68–3.10 Å. In the seventh 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 2.67–3.10 Å. In the eighth 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 2.67–3.10 Å. There are twelve inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.36 Å. In the third In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of In–O bond distances ranging from 2.10–2.51 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of In–O bond distances ranging from 2.10–2.50 Å. In the sixth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.38 Å. In the seventh In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.36 Å. In the eighth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.37 Å. In the ninth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.37 Å. In the tenth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.35 Å. In the eleventh In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of In–O bond distances ranging from 2.10–2.51 Å. In the twelfth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of In–O bond distances ranging from 2.10–2.50 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the fourth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–70°. In the fifth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the sixth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four OBaIn3 tetrahedra, edges with two OBaIn3 tetrahedra, and edges with two equivalent OIn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four OBaIn3 tetrahedra, edges with two OBaIn3 tetrahedra, and edges with two equivalent OIn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 27–66°. In the eleventh O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twentieth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twenty-third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twenty-fourth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the twenty-fifth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Al(OH)3 sheets oriented in the (0, 0, 1) direction. In one of the Al(OH)3 sheets, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In one of the Al(OH)3 sheets, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.17 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.21 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.16 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twentieth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Al3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H2O3 by Materials Project

Si10(H3O5)3Si10H11O15 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Si10(H3O5)3 cluster and one Si10H11O15 cluster. In the Si10(H3O5)3 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–2.12 Å. In the second Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.77 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.78–1.94 Å. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (2.25 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.81 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.98 Å. In the seventh Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.81 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.78–1.85 Å. In the ninth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.80 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Si–O bond length. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1- site, H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.29 Å) H–O bond length. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- 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 bent 120 degrees geometry to one Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the Si10H11O15 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.94 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–2.00 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.97 Å. In the fourth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.80 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.92 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.96 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. In the ninth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.88 Å. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.48 Å. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eleven inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H2O3 by Materials Project

Si10(H3O5)3Si10H11O15 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Si10(H3O5)3 cluster and one Si10H11O15 cluster. In the Si10(H3O5)3 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.88 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.99 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–2.01 Å. In the fourth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.09 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.81–1.94 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.75 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–2.14 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.89 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.94 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.91 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 distorted single-bond geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1- atom. In the Si10H11O15 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.73–1.99 Å. In the second Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (2.01 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.04 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.13 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.68–1.95 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.92 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.87 Å. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.49 Å. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. There are eleven inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the ninth H1- site, H1- is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Si4+ and three H1- atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7Mo by Materials Project

MoZn7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded to twelve Zn atoms to form MoZn12 cuboctahedra that share corners with twelve equivalent MoZn12 cuboctahedra, edges with twenty-four ZnZn10Mo2 cuboctahedra, and faces with eighteen ZnZn10Mo2 cuboctahedra. All Mo–Zn bond lengths are 2.76 Å. There are twenty-five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the second Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the third Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn12 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fourth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fifth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the sixth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent ZnZn12 cuboctahedra, edges with twenty-four ZnZn10Mo2 cuboctahedra, faces with six equivalent MoZn12 cuboctahedra, and faces with twelve ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the eighth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the ninth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the tenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the eleventh Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twelfth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the thirteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fourteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fifteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the sixteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the seventeenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. Both Zn–Zn bond lengths are 2.76 Å. In the eighteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the nineteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn12 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twentieth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twenty-first Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Zn bond lengths are 2.76 Å. In the twenty-second Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twenty-third Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the twenty-fourth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. In the twenty-fifth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. Both Zn–Zn bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6U2W4O21 by Materials Project

Rb6U2W4O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.30 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.57 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.08 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.42 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.35 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.54 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.17 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.48 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.31 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.55 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.50 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.85 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.78–1.84 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.87 Å. In the seventh W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the eighth W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share edges with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–2.05 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two U6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two U6+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗