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DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.06–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.28 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.12–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.11–2.24 Å. In the third Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN5O octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.06–2.10 Å. There are a spread of Hf–O bond distances ranging from 2.17–2.33 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.15 Å) and one longer (2.19 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are one shorter (2.06 Å) and two longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.15–2.25 Å. In the sixth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Hf–N bond distances ranging from 2.09–2.22 Å. The Hf–O bond length is 2.37 Å. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.25 Å. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.15–2.19 Å. There are one shorter (2.13 Å) and one longer (2.19 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Hf–N bond distances ranging from 2.07–2.19 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.13 Å) and one longer (2.21 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Hf–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.15 Å) and one longer (2.23 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Hf–N bond distances ranging from 2.11–2.25 Å. The Hf–O bond length is 2.25 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.12–2.21 Å. The Hf–O bond length is 2.28 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.28 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.06–2.15 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.30 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.14–2.20 Å. The Hf–O bond length is 2.21 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.20 Å) and one longer (2.31 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–N bond distances ranging from 2.11–2.17 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.19 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Hf–N bond distances ranging from 2.08–2.11 Å. There are a spread of Hf–O bond distances ranging from 2.17–2.29 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.11–2.20 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are one shorter (2.08 Å) and two longer (2.09 Å) Hf–N bond lengths. There are two shorter (2.23 Å) and one longer (2.25 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.19 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.17 Å. There are one shorter (2.18 Å) and one longer (2.30 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.20 Å. The Hf–O bond length is 2.27 Å. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Hf–N bond distances ranging from 2.08–2.17 Å. There are one shorter (2.18 Å) and one longer (2.28 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.14–2.25 Å. The Hf–O bond length is 2.22 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.21 Å. The Hf–O bond length is 2.23 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.19 Å. Both Hf–O bond lengths are 2.17 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.25 Å. There are one shorter (2.14 Å) and one longer (2.24 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with nine NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fifth O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn6(BO3)6 by Materials Project

Li5Mn6(BO3)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are three shorter (1.99 Å) and one longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.23 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.20 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with seven OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with seven OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2As2SI6(OF6)2 by Materials Project

AsTeF4(AsF3)2AsTeIF5As3Te3SO6I13F25AsSI2F3OIS1SI2Te2OI4F4TeIF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one ctk7c3725 molecule; two trifluoroarsine molecules; one AsSI2F3 cluster; one AsTeF4 cluster; one AsTeIF5 cluster; one OIS1 cluster; one Te2OI4F4 cluster; one TeIF cluster; and one As3Te3SO6I13F25 ribbon oriented in the (1, 0, 0) direction. In the AsSI2F3 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. S2- is bonded in a 3-coordinate geometry to two I and one F1- atom. There are one shorter (2.41 Å) and one longer (2.42 Å) S–I bond lengths. The S–F bond length is 3.11 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one S2- atom. In the second I site, I is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeF4 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.76 Å) and one longer (1.82 Å) As–F bond length. Te4+ is bonded in a distorted linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.60 Å) Te–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeIF5 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.91 Å. Te4+ is bonded in a 2-coordinate geometry to one I and three F1- atoms. The Te–I bond length is 2.86 Å. There are a spread of Te–F bond distances ranging from 1.91–2.39 Å. I is bonded in a 1-coordinate geometry to one Te4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the OIS1 cluster, S2- is bonded in a distorted single-bond geometry to one O2- and one I atom. The S–O bond length is 1.47 Å. The S–I bond length is 2.55 Å. O2- is bonded in a single-bond geometry to one S2- atom. I is bonded in a distorted single-bond geometry to one S2- atom. In the Te2OI4F4 cluster, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted linear geometry to two I and two F1- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (1.97 Å) and one longer (2.19 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Te–O bond length is 2.29 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Te–F bond length. O2- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. There are one shorter (2.05 Å) and one longer (2.29 Å) O–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one O2- atom. In the second I site, I is bonded in a 1-coordinate geometry to one Te4+ atom. In the third I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.43 Å. In the fourth I site, I is bonded in a distorted single-bond geometry to one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Te4+ and one I atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the TeIF cluster, Te4+ is bonded in a distorted single-bond geometry to one I and one F1- atom. The Te–I bond length is 2.69 Å. The Te–F bond length is 1.96 Å. I is bonded in a single-bond geometry to one Te4+ atom. F1- is bonded in a single-bond geometry to one Te4+ atom. In the As3Te3SO6I13F25 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.79 Å) and one longer (1.83 Å) As–O bond length. The As–F bond length is 1.78 Å. In the second As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The As–O bond length is 2.19 Å. There are a spread of As–F bond distances ranging from 1.75–1.90 Å. In the third As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) As–F bond length. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.79 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 2.06 Å. There are a spread of Te–F bond distances ranging from 1.99–2.87 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.83 Å. S2- is bonded in a trigonal non-coplanar geometry to two I and one F1- atom. There are one shorter (2.40 Å) and one longer (2.44 Å) S–I bond lengths. The S–F bond length is 3.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (2.00 Å) and one longer (2.13 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one I atom. The O–I bond length is 1.95 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.97 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. The O–I bond length is 2.05 Å. There are thirteen inequivalent I sites. In the first I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.04 Å) and one longer (2.17 Å) I–F bond lengths. In the second I site, I is bonded in a single-bond geometry to one I and one F1- atom. The I–I bond length is 2.98 Å. The I–F bond length is 2.03 Å. In the third I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.03 Å) and one longer (2.38 Å) I–F bond lengths. In the fourth I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.45 Å) I–F bond lengths. In the fifth I site, I is bonded in a single-bond geometry to one O2- atom. In the sixth I site, I is bonded in a 1-coordinate geometry to one S2-, one I, and one F1- atom. The I–F bond length is 3.35 Å. In the seventh I site, I is bonded in a distorted single-bond geometry to one S2- and one F1- atom. The I–F bond length is 2.49 Å. In the eighth I site, I is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The I–F bond length is 3.19 Å. In the ninth I site, I is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.97 Å. In the tenth I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.98 Å) and one longer (2.09 Å) I–F bond lengths. In the eleventh I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.96 Å) and one longer (2.53 Å) I–F bond lengths. In the twelfth I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.48 Å. In the thirteenth I site, I is bonded in a distorted linear geometry to one O2- and one F1- atom. The I–F bond length is 2.73 Å. There are twenty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one I atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two I atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the thirteenth F1- site, F1- is bonded in a distorted water-like geometry to three I atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one I atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two I atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12DyY3H48(CO5)12 by Materials Project

Na12DyY3H48(CO5)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.37–2.49 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.50 Å. There are ten inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are thirty-two 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third 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 fourth 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 fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth 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 (1.67 Å) H–O bond length. 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 (1.67 Å) H–O bond length. In the twelfth 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 (1.67 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 (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourteenth 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 (1.67 Å) H–O bond length. In the fifteenth 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 (1.67 Å) H–O bond length. 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 (1.67 Å) H–O bond length. In the seventeenth 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 (1.67 Å) H–O bond length. In the eighteenth 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 (1.67 Å) H–O bond length. In the nineteenth 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 (1.67 Å) H–O bond length. In the twentieth 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 (1.67 Å) H–O bond length. In the twenty-first 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 (1.67 Å) H–O bond length. In the twenty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-sixth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-seventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-eighth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-ninth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirtieth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. The O–C bond length is 1.29 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Dy, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. The O–H bond length is 0.97 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Na, one Dy, one C, and one H atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHO2 by Materials Project

MnOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.33 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mn–O bond distances ranging from 2.05–2.34 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Mn–O bond distances ranging from 1.90–2.37 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Mn–O bond distances ranging from 2.01–2.30 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.29 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.90–2.09 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mn–O bond distances ranging from 1.91–2.32 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.89–2.12 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.90–2.12 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Mn–O bond distances ranging from 1.93–2.24 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.89–2.09 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are sixteen 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 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth 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 thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCo3O8 by Materials Project

TiCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one TiO6 pentagonal pyramid, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one TiO6 pentagonal pyramid, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, an edgeedge with one CoO6 octahedra, and edges with two TiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ti–O bond distances ranging from 1.89–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, edges with two CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Ti–O bond distances ranging from 1.87–2.02 Å. There are twenty-four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Co–O bond distances ranging from 1.82–2.03 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the third Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.19 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Co–O bond distances ranging from 1.82–1.93 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 1.84–1.99 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Co–O bond distances ranging from 1.81–2.02 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Co–O bond distances ranging from 1.83–1.98 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, and edges with two TiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Co–O bond distances ranging from 1.73–1.97 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 1.84–1.97 Å. In the thirteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four TiO6 pentagonal pyramids, edges with two TiO6 pentagonal pyramids, and edges with two CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the fourteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 1.86–2.11 Å. In the fifteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the sixteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, edges with two CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Co–O bond distances ranging from 1.82–2.02 Å. In the seventeenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the eighteenth Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.12 Å. In the nineteenth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Co–O bond distances ranging from 1.84–2.01 Å. In the twentieth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Co–O bond distances ranging from 1.90–2.06 Å. In the twenty-first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Co–O bond distances ranging from 1.82–1.98 Å. In the twenty-second Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Co–O bond distances ranging from 1.81–2.02 Å. In the twenty-third Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the twenty-fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Co4+ atom. In the ninth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi3Ca7Ti2(Si6O19)2 by Materials Project

KLi3Ca7Ti2(Si6O19)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.12–3.25 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. There are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.48 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.49 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the fifteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the eighteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-first O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the twenty-fourth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the thirtieth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the thirty-eighth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na9Sr4(BO2)20 by Materials Project

K3Na9Sr4(BO2)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.24 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.25 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.25 Å. There are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share an edgeedge with one NaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 pentagonal pyramid and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.82 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.79 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.80 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.79 Å. In the ninth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.35 Å) and one longer (2.54 Å) Na–O bond lengths. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. There are twenty inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 pentagonal pyramid. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the nineteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the twentieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Sr2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Sr2+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Na1+, one Sr2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, one Sr2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Na1+, one Sr2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sr2+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sr2+, and one B3+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3(PO4)4 by Materials Project

Sb3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.77 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to four O2- atoms to form distorted SbO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the seventh Sb+4.33+ site, Sb+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the eighth Sb+4.33+ site, Sb+4.33+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.22 Å. In the ninth Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.36 Å. There are twelve inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO5 square pyramid, and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the eighth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the ninth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the tenth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. In the twelfth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.46–1.63 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 Sb+4.33+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Sb+4.33+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb+4.33+ and one P+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+4.33+ and one P+4.75+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn13Sb10 by Materials Project

Zn13Sb10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.75–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.85 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.70–2.82 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.67–2.88 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.82 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.85 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.86 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.85 Å. In the ninth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.98 Å. In the tenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.78 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.73–2.78 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.83 Å. In the thirteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.82 Å. In the fourteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.81 Å. In the fifteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.80 Å. In the sixteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.80 Å. In the seventeenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.74–3.06 Å. In the eighteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.82 Å. In the nineteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.72–2.91 Å. In the twentieth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.65–2.95 Å. In the twenty-first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.73–2.87 Å. In the twenty-second Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–2.82 Å. In the twenty-third Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.72–2.98 Å. In the twenty-fourth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.83 Å. In the twenty-fifth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.83 Å. In the twenty-sixth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.96 Å. There are twenty inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to three Zn2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the fourth Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to seven Zn2+ atoms. In the fifth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the sixth Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to four Zn2+ and one Sb+2.60- atom. The Sb–Sb bond length is 2.89 Å. In the seventh Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the eighth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to four Zn2+ atoms. In the ninth Sb+2.60- site, Sb+2.60- is bonded in a distorted trigonal planar geometry to three Zn2+ and one Sb+2.60- atom. The Sb–Sb bond length is 2.87 Å. In the tenth Sb+2.60- site, Sb+2.60- is bonded in a distorted trigonal planar geometry to three Zn2+ and one Sb+2.60- atom. In the eleventh Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the twelfth Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to seven Zn2+ atoms. In the thirteenth Sb+2.60- site, Sb+2.60- is bonded in a 5-coordinate geometry to four Zn2+ and one Sb+2.60- atom. In the fourteenth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fifteenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the sixteenth Sb+2.60- site, Sb+2.60- is bonded in a 4-coordinate geometry to four Zn2+ atoms. In the seventeenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the eighteenth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the nineteenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the twentieth Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to three Zn2+ atoms.

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 five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Fe–O bond distances ranging from 1.92–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.22 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 49–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Fe–O bond distances ranging from 1.91–2.24 Å. In the sixth 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 1.97–2.42 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the ninth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–74°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Fe–H bond length is 1.98 Å. There are a spread of Fe–O bond distances ranging from 1.82–2.09 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Fe–H bond length is 1.90 Å. There are a spread of Fe–O bond distances ranging from 1.89–2.24 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.41 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 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 0.98 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 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 two O2- atoms. There is one shorter (1.03 Å) and one longer (1.70 Å) H–O bond length. In the seventh 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 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 linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.53 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 0.97 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 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two Fe3+ and two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the fifteenth 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 sixteenth 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 seventeenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. In the eighteenth 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 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 0.99 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H trigonal pyramids. 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 in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. 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 distorted single-bond geometry to three Fe3+ and one H1+ atom. 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 distorted trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted 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 two Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H trigonal pyramids. 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 1-coordinate geometry to three Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a 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 in a distorted single-bond geometry to three Fe3+ and one H1+ atom. 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 tetrahedral 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 1-coordinate geometry to one Fe3+ and two H1+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to two Fe3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta14(CuS8)3 by Materials Project

Ta14(CuS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ta+3.21+ sites. In the first Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ta–S bond distances ranging from 2.45–2.51 Å. In the second Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the fourth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.45–2.58 Å. In the fifth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the sixth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the seventh Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the eighth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the ninth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the tenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.52 Å. In the eleventh Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.44–2.59 Å. In the twelfth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.45–2.55 Å. In the thirteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TaS6 pentagonal pyramids and a faceface with one TaS6 pentagonal pyramid. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.21+ and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twelfth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eighteenth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twentieth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Na7Ti3Nb7O30 by Materials Project

Na7Ba3Ti3Nb7O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.89 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.87 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.87 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–2.86 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten NaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.86 Å. In the sixth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–2.86 Å. In the seventh Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.86 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.90 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Ba2+ and two Ti4+ atoms to form distorted edge-sharing OBa4Ti2 octahedra. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr27Se40 by Materials Project

Pr27Se40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.97–3.25 Å. In the second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.26 Å. In the third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.28 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.23 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.30 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.28 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.27 Å. In the ninth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.35 Å. In the tenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.35 Å. In the eleventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twelfth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the thirteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.35 Å. In the fifteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the sixteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the seventeenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.24 Å. In the eighteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.22 Å. In the nineteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.24 Å. In the twentieth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twenty-first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the twenty-second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the twenty-third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.29 Å. In the twenty-fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.29 Å. In the twenty-fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.25 Å. In the twenty-sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the twenty-seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.32 Å. There are forty inequivalent Se sites. In the first Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with nine SePr6 octahedra, corners with seven SePr5 square pyramids, edges with four SePr5 square pyramids, an edgeedge with one SePr5 trigonal bipyramid, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 13–52°. In the second Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with ten SePr5 square pyramids, edges with five SePr6 octahedra, an edgeedge with one SePr5 square pyramid, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 46–55°. In the third Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with eight SePr5 square pyramids, corners with two equivalent SePr5 trigonal bipyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 18–53°. In the fourth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with ten SePr6 octahedra, corners with three SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 20–49°. In the fifth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 45–52°. In the sixth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the seventh Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 21–48°. In the eighth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with seven SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the tenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with six SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr5 square pyramid, and a faceface with one SePr5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share a cornercorner with one SePr6 octahedra, corners with fourteen SePr5 square pyramids, edges with four SePr6 octahedra, edges with two SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the thirteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with ten SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 18–52°. In the fourteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 19–50°. In the fifteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 20–54°. In the sixteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, an edgeedge with one SePr6 octahedra, edges with five SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Na3Ti7Nb3O30 by Materials Project

Na3Ba7Ti7Nb3O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.93 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.89 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.89 Å. There are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.88 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.88 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.87 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.90 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.90 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Ti4+ atoms to form distorted edge-sharing OBa4Ti2 octahedra. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one Ti4+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca7Ti7Nb3O30 by Materials Project

Na3Ca7Ti7Nb3O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.91 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.95 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six CaO12 cuboctahedra, faces with two CaO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.87 Å. There are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four CaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.80 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.80 Å. In the fifth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.84 Å. In the seventh Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.97–2.00 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Ca2+, and two equivalent Ti4+ atoms to form distorted ONaCa3Ti2 octahedra that share corners with two equivalent ONaCa3Ti2 octahedra and faces with two equivalent OCa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ca2+, and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ca2+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ca2+, and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to four Ca2+ and two Ti4+ atoms to form distorted OCa4Ti2 octahedra that share edges with two equivalent OCa4Ti2 octahedra and faces with two equivalent ONaCa3Ti2 octahedra. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Na1+, one Ti4+, and one Nb5+ atom to form distorted edge-sharing ONa4TiNb octahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ca2+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2V3P4H4O19 by Materials Project

K2V3P4H4O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.16 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.15 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.17 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of V–O bond distances ranging from 1.71–2.12 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of V–O bond distances ranging from 1.69–2.17 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of V–O bond distances ranging from 1.68–2.27 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of V–O bond distances ranging from 1.68–2.28 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–O bond distances ranging from 1.69–2.16 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of V–O bond distances ranging from 1.71–2.12 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. There are eight inequivalent H1+ sites. In the first 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 second 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 third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the seventh 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 eighth 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 (1.67 Å) H–O bond length. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two V4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two V4+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V4+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one V4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted linear geometry to two V4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗