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DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. The Ti–N bond length is 2.04 Å. There are a spread of Ti–O bond distances ranging from 1.77–2.22 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.07 Å) Ti–N bond lengths. There are two shorter (1.92 Å) and two longer (2.16 Å) Ti–O bond lengths. In the third Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. The Ti–N bond length is 2.12 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. The Ti–N bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ti–N bond lengths are 1.94 Å. There are two shorter (1.99 Å) and two longer (2.18 Å) Ti–O bond lengths. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.15 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (1.99 Å) and one longer (2.09 Å) Ti–N bond lengths. There are two shorter (1.94 Å) and two longer (2.18 Å) Ti–O bond lengths. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.00 Å) and one longer (2.05 Å) Ti–N bond lengths. There are two shorter (1.95 Å) and two longer (2.17 Å) Ti–O bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, a cornercorner with one OTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. There are one shorter (2.18 Å) and one longer (2.19 Å) O–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti11BeO20 by Materials Project

BeTi11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.61 Å. There are eleven inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Ti+3.45+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.45+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.45+ atoms to form edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.45+ atoms to form edge-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.45+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.45+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Cr3(B4Ru9)2 by Materials Project

Ti8Cr3(Ru9B4)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.69 Å) and four longer (2.81 Å) Ti–Ru bond lengths. There are two shorter (2.68 Å) and two longer (2.90 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.65 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.70 Å) and two longer (2.88 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.76–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.91 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.79–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.76–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.91 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.59 Å) and four longer (2.60 Å) Ti–Ru bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 11-coordinate geometry to one Cr, eight Ru, and two equivalent B atoms. The Cr–Cr bond length is 2.31 Å. There are four shorter (2.61 Å) and four longer (2.78 Å) Cr–Ru bond lengths. Both Cr–B bond lengths are 2.56 Å. In the second Cr site, Cr is bonded in a 11-coordinate geometry to one Cr, eight Ru, and two equivalent B atoms. The Cr–Cr bond length is 2.30 Å. There are four shorter (2.63 Å) and four longer (2.80 Å) Cr–Ru bond lengths. Both Cr–B bond lengths are 2.56 Å. In the third Cr site, Cr is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.50 Å) and four longer (2.57 Å) Cr–Ru bond lengths. There are ten inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Ti, four Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.19 Å) and two longer (2.23 Å) Ru–B bond lengths. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.21 Å. In the seventh Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the eighth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. In the ninth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the tenth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, one Cr, and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to two Ti, one Cr, and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.64 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.64 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.78 Å. There are two shorter (2.15 Å) and four longer (2.21 Å) B–Ru bond lengths. In the sixth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.77 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Mn3(B4Ru9)2 by Materials Project

Ti8Mn3(Ru9B4)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.68 Å) and four longer (2.80 Å) Ti–Ru bond lengths. There are two shorter (2.68 Å) and two longer (2.91 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.65 Å) and four longer (2.81 Å) Ti–Ru bond lengths. There are two shorter (2.69 Å) and two longer (2.92 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.75–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.63–2.93 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.97 Å. There are a spread of Ti–B bond distances ranging from 2.65–2.92 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.97 Å. There are a spread of Ti–B bond distances ranging from 2.65–2.92 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.57 Å) and four longer (2.60 Å) Ti–Ru bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to one Mn, eight Ru, and two equivalent B atoms. The Mn–Mn bond length is 2.34 Å. There are four shorter (2.60 Å) and four longer (2.75 Å) Mn–Ru bond lengths. Both Mn–B bond lengths are 2.54 Å. In the second Mn site, Mn is bonded in a 11-coordinate geometry to one Mn, eight Ru, and two equivalent B atoms. The Mn–Mn bond length is 2.30 Å. There are four shorter (2.61 Å) and four longer (2.75 Å) Mn–Ru bond lengths. Both Mn–B bond lengths are 2.53 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.51 Å) and four longer (2.56 Å) Mn–Ru bond lengths. There are ten inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Mn and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Mn and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Ti, four Mn, and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Mn, and two equivalent B atoms. Both Ru–B bond lengths are 2.14 Å. In the seventh Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.20 Å) and two longer (2.23 Å) Ru–B bond lengths. In the eighth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ru–B bond lengths. In the ninth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the tenth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Mn, and two equivalent B atoms. Both Ru–B bond lengths are 2.20 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.65 Å. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.63 Å. In the third B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.77 Å. There are a spread of B–Ru bond distances ranging from 2.15–2.21 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.75 Å. There are four shorter (2.16 Å) and two longer (2.23 Å) B–Ru bond lengths. In the fifth B site, B is bonded in a 7-coordinate geometry to two Ti, one Mn, and six Ru atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to two Ti, one Mn, and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.94 Å) and two longer (2.18 Å) Ti–O bond lengths. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. The Ti–N bond length is 1.98 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.18 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. The Ti–N bond length is 2.05 Å. There are a spread of Ti–O bond distances ranging from 1.77–2.23 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. The Ti–N bond length is 2.12 Å. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids and edges with four OTi4 trigonal pyramids. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two equivalent NTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are nine inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.20 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. The Ti–N bond length is 1.91 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. The Ti–N bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.95 Å) and one longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. The Ti–N bond length is 2.13 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ti–N bond lengths are 2.03 Å. There are two shorter (1.95 Å) and two longer (2.17 Å) Ti–O bond lengths. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. The Ti–N bond length is 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the ninth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the second N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two equivalent NTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti11O18 by Materials Project

Ti11O18 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+3.27+ sites. In the first Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the second Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. In the third Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the fourth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the fifth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the sixth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the seventh Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the eighth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the tenth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the eleventh Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.14 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the sixth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10Cu7S20 by Materials Project

Ti10Cu7S20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Ti+3.30+ sites. In the first Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.40–2.52 Å. In the second Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with five CuS4 trigonal pyramids and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.46 Å. In the third Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.44–2.51 Å. In the fourth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.44–2.51 Å. In the fifth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.45–2.51 Å. In the sixth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six TiS6 octahedra. There are four shorter (2.44 Å) and two longer (2.47 Å) Ti–S bond lengths. In the seventh Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.45–2.51 Å. In the eighth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. In the ninth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.50 Å. In the tenth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with seven CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.44–2.51 Å. There are seven 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 TiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the fifth 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 2.20–2.35 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with four CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with four CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cu–S bond distances ranging from 2.21–2.34 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.30+ atoms. In the fourth S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Ti+3.30+ and three Cu1+ atoms. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the eighteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Ti+3.30+ and three Cu1+ atoms. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi5O10 by Materials Project

NaTi5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to four O2- atoms. All Na–O bond lengths are 2.49 Å. There are ten inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.33 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ti–O bond distances ranging from 1.82–2.29 Å. In the sixth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the seventh Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the eighth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the ninth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the tenth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded to four Ti+3.80+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.80+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi10O20 by Materials Project

BaTi10O20 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.96–3.00 Å. There are ten inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the sixth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the seventh Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the eighth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the ninth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the tenth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti16O32 by Materials Project

Li7Ti16O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.09 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. There are ten inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the second Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the third Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the fourth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the fifth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the sixth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the seventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the eighth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the ninth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the tenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLiTi3 tetrahedra, and an edgeedge with one OLi2Ti3 square pyramid. In the second O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.56+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.56+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.56+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.56+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, and edges with two OLi2Ti3 square pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, and edges with two OLi2Ti3 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ti+3.56+ atoms to form OLi2Ti3 square pyramids that share corners with two OLiTi3 tetrahedra, edges with two OLi2Ti3 square pyramids, and edges with two OLiTi3 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.56+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.56+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.56+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti+3.56+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Ti8Fe5O32 by Materials Project

Li11Ti8Fe5O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three FeO6 octahedra, and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three FeO6 octahedra, and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.16 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.02 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.01 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and edges with two OLi2TiFe trigonal pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the third O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and edges with two OLi2TiFe trigonal pyramids. In the fourth O site, O is bonded to two Li and two Ti atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the fifth O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Ti atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Ti atoms. In the eleventh O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the twelfth O site, O is bonded to two Li and two Ti atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the thirteenth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with seven OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the fourteenth O site, O is bonded to two Li and two Ti atoms to form a mixture of edge and corner-sharing OLi2Ti2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the sixteenth O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the seventeenth O site, O is bonded to two Li, one Ti, and one Fe atom to form a mixture of distorted edge and corner-sharing OLi2TiFe trigonal pyramids. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three Ti and one Fe atom. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twentieth O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the twenty-first O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-second O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with seven OLi2Ti2 trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-fourth O site, O is bonded to two Li, one Ti, and one Fe atom to form OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the twenty-fifth O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Ti, and one Fe atom. In the twenty-eighth O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and edges with two OLi2TiFe trigonal pyramids. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Ti28O56 by Materials Project

Li13Ti28O56 is Spinel-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.02 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Ti–O bond lengths. There are twenty inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the ninth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eleventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twelfth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the thirteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifteenth O site, O is bonded to one Li and three equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the eighteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the nineteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Pb8O23 by Materials Project

Ti8Pb8O23 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 1.79–2.40 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.46 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 1.79–2.40 Å. In the fifth Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.42 Å. In the sixth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.79–2.41 Å. In the seventh Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.80–2.40 Å. In the eighth Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.41 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.83 Å. In the third Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.85 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.84 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.85 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.85 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.84 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and four Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9Ni2(B4Ru9)2 by Materials Project

Ti9Ni2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.83 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Ni atom. There are four shorter (2.56 Å) and four longer (2.59 Å) Ti–Ru bond lengths. The Ti–Ni bond length is 2.99 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ni and four equivalent B atoms. All Ru–Ni bond lengths are 2.84 Å. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.17 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. Ni is bonded in a 12-coordinate geometry to one Ti, eight Ru, three equivalent Ni, and two equivalent B atoms. There are one shorter (2.53 Å) and two longer (2.99 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.53 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.71 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.23 Å. In the third B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8InCo3NiSn3 by Materials Project

Ti8Co3NiInSn3 is Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are one shorter (2.68 Å) and three longer (2.75 Å) Ti–Co bond lengths. There are one shorter (2.75 Å) and three longer (2.77 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Co, one Ni, and four Sn atoms. All Ti–Co bond lengths are 2.82 Å. The Ti–Ni bond length is 3.17 Å. There are three shorter (2.76 Å) and one longer (2.80 Å) Ti–Sn bond lengths. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to one Co, three equivalent Ni, three equivalent In, and one Sn atom. The Ti–Co bond length is 2.65 Å. All Ti–Ni bond lengths are 2.66 Å. All Ti–In bond lengths are 2.76 Å. The Ti–Sn bond length is 2.76 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to four Co, one In, and three equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (2.86 Å) Ti–Co bond lengths. The Ti–In bond length is 2.81 Å. All Ti–Sn bond lengths are 2.79 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are one shorter (2.69 Å) and three longer (2.75 Å) Ti–Co bond lengths. There are three shorter (2.77 Å) and one longer (2.78 Å) Ti–Sn bond lengths. In the sixth Ti site, Ti is bonded in a distorted body-centered cubic geometry to one Co, three equivalent Ni, one In, and three equivalent Sn atoms. The Ti–Co bond length is 2.77 Å. All Ti–Ni bond lengths are 2.99 Å. The Ti–In bond length is 2.81 Å. All Ti–Sn bond lengths are 2.75 Å. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to three equivalent Co, one Ni, three equivalent In, and one Sn atom. All Ti–Co bond lengths are 2.72 Å. The Ti–Ni bond length is 2.37 Å. All Ti–In bond lengths are 2.80 Å. The Ti–Sn bond length is 2.76 Å. In the eighth Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. There are three shorter (2.81 Å) and one longer (2.88 Å) Ti–Co bond lengths. There are three shorter (2.76 Å) and one longer (2.80 Å) Ti–Sn bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti and three equivalent In atoms. All Co–In bond lengths are 3.16 Å. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti atoms. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ti atoms. Ni is bonded in a 1-coordinate geometry to eight Ti and three equivalent In atoms. All Ni–In bond lengths are 2.95 Å. In is bonded in a 8-coordinate geometry to eight Ti, three equivalent Co, and three equivalent Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9Cu2(B4Ru9)2 by Materials Project

Ti9Cu2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.82 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.84 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Cu atom. There are four shorter (2.56 Å) and four longer (2.58 Å) Ti–Ru bond lengths. The Ti–Cu bond length is 3.03 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.22 Å. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cu and four equivalent B atoms. All Ru–Cu bond lengths are 2.86 Å. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cu, and two equivalent B atoms. Both Ru–Cu bond lengths are 2.65 Å. Both Ru–B bond lengths are 2.17 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. Cu is bonded in a 11-coordinate geometry to one Ti, eight Ru, three equivalent Cu, and two equivalent B atoms. There are one shorter (2.45 Å) and two longer (2.99 Å) Cu–Cu bond lengths. Both Cu–B bond lengths are 2.54 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.71 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.22 Å. In the third B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CoNi by Materials Project

TiNi(TiCo) crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, four Co, and two equivalent Ni atoms. All Ti–Ti bond lengths are 2.84 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) Ti–Co bond lengths. Both Ti–Ni bond lengths are 2.56 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Co, and four Ni atoms. All Ti–Ti bond lengths are 2.86 Å. Both Ti–Co bond lengths are 2.73 Å. There are two shorter (2.55 Å) and two longer (2.68 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Ti, three Co, and three Ni atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Ti–Ti bond lengths. There are a spread of Ti–Co bond distances ranging from 2.69–2.73 Å. There are a spread of Ti–Ni bond distances ranging from 2.55–2.70 Å. In the fourth Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Co, and four Ni atoms. All Ti–Ti bond lengths are 3.05 Å. Both Ti–Co bond lengths are 2.75 Å. There are two shorter (2.57 Å) and two longer (2.71 Å) Ti–Ni bond lengths. In the fifth Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, four Co, and two equivalent Ni atoms. All Ti–Ti bond lengths are 3.02 Å. There are two shorter (2.55 Å) and two longer (2.73 Å) Ti–Co bond lengths. Both Ti–Ni bond lengths are 2.72 Å. In the sixth Ti site, Ti is bonded in a 2-coordinate geometry to eight Ti, three Co, and three Ni atoms. There are one shorter (3.01 Å) and one longer (3.06 Å) Ti–Ti bond lengths. There are a spread of Ti–Co bond distances ranging from 2.53–2.76 Å. There are one shorter (2.59 Å) and two longer (2.72 Å) Ti–Ni bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Ti, one Co, and five Ni atoms to form face-sharing CoTi6CoNi5 cuboctahedra. The Co–Co bond length is 2.37 Å. There are two shorter (2.37 Å) and three longer (2.39 Å) Co–Ni bond lengths. In the second Co site, Co is bonded to six Ti, two equivalent Co, and four Ni atoms to form face-sharing CoTi6Co2Ni4 cuboctahedra. Both Co–Co bond lengths are 2.38 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) Co–Ni bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ti, four Co, and two equivalent Ni atoms. The Co–Co bond length is 2.67 Å. Both Co–Ni bond lengths are 2.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Ti, five Co, and one Ni atom. The Ni–Ni bond length is 2.63 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ti, three Co, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.67 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ti, three Co, and three Ni atoms. The Ni–Ni bond length is 2.65 Å.

36 MATERIALS SCIENCE↗