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Materials Data on BaSrMg30O32 by Materials Project

BaSrMg30O32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.42 Å) and two longer (2.43 Å) Ba–O bond lengths. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.33 Å) and two longer (2.36 Å) Sr–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.21 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.23 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.17–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.18 Å) and two longer (2.19 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.23 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.17 Å) and two longer (2.23 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 1.95 Å. In the eighth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 1.95–2.25 Å. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.11 Å) and two longer (2.19 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.25 Å. In the thirteenth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.21 Å) and two longer (2.25 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(TiGa2)2 by Materials Project

Tb(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.90 Å) and eight longer (3.32 Å) Tb–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Ga bond lengths are 2.80 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.68 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(TiGa2)2 by Materials Project

Er(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.87 Å) and eight longer (3.32 Å) Er–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.79 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(TiGa2)2 by Materials Project

Ho(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.89 Å) and eight longer (3.32 Å) Ho–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(TiGa2)2 by Materials Project

Y(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.90 Å) and eight longer (3.33 Å) Y–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.74 Å. All Ti–Ga bond lengths are 2.80 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. There are one shorter (2.66 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. There are one shorter (2.66 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4C7 by Materials Project

C7H4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two 1,1'-(1,8-naphthylene)bispyrene molecules. there are forty-two inequivalent C+0.57- sites. In the first C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. There is one shorter (1.37 Å) and one longer (1.44 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the third C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There are a spread of C–C bond distances ranging from 1.39–1.50 Å. In the fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the sixth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the seventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the eighth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the ninth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the tenth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the eleventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.45 Å) and one longer (1.50 Å) C–C bond length. In the twelfth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. In the thirteenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) C–C bond length. In the fourteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the sixteenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the seventeenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the eighteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the nineteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the twentieth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the twenty-first C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the twenty-second C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the twenty-third C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the twenty-fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the twenty-fifth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the twenty-sixth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the twenty-seventh C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the twenty-eighth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. In the twenty-ninth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.40 Å. In the thirtieth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the thirty-first C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirty-second C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. Both C–C bond lengths are 1.43 Å. In the thirty-third C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the thirty-fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the thirty-fifth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the thirty-sixth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the thirty-seventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the thirty-eighth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirty-ninth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fortieth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the forty-first C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the forty-second C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(TiGa2)2 by Materials Project

Lu(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.86 Å) and eight longer (3.31 Å) Lu–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.78 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(TiGa2)2 by Materials Project

Tm(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.88 Å) and eight longer (3.31 Å) Tm–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Ga bond lengths are 2.79 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaEuSi4 by Materials Project

CaEuSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent EuSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Ca–Si bond lengths. Eu is bonded to twelve Si atoms to form EuSi12 cuboctahedra that share edges with four equivalent EuSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Eu–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. The Si–Si bond length is 2.29 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Eu bond lengths are 3.10 Å. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Si bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe9BP2 by Materials Project

Fe9BP2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two B and one P atom. There are one shorter (2.11 Å) and one longer (2.45 Å) Fe–B bond lengths. The Fe–P bond length is 2.31 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.14 Å. There are one shorter (2.31 Å) and one longer (2.47 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.13 Å. There are one shorter (2.31 Å) and one longer (2.49 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.34 Å. There are one shorter (2.25 Å) and one longer (2.27 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.37 Å. There are one shorter (2.24 Å) and one longer (2.28 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two B and one P atom. There are one shorter (2.11 Å) and one longer (2.49 Å) Fe–B bond lengths. The Fe–P bond length is 2.31 Å. In the seventh Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.24 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.33 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.35 Å. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.24 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Fe–P bond lengths. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.27 Å. There are one shorter (2.24 Å) and one longer (2.33 Å) Fe–P bond lengths. In the twelfth Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.26 Å. There are one shorter (2.24 Å) and one longer (2.34 Å) Fe–P bond lengths. In the thirteenth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) Fe–B bond lengths. There are one shorter (2.32 Å) and one longer (2.33 Å) Fe–P bond lengths. In the fourteenth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.21 Å) and one longer (2.27 Å) Fe–B bond lengths. There are one shorter (2.33 Å) and one longer (2.36 Å) Fe–P bond lengths. In the fifteenth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.21 Å) and one longer (2.27 Å) Fe–B bond lengths. There are one shorter (2.33 Å) and one longer (2.35 Å) Fe–P bond lengths. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.21 Å) and one longer (2.27 Å) Fe–B bond lengths. There are one shorter (2.29 Å) and one longer (2.30 Å) Fe–P bond lengths. In the seventeenth Fe site, Fe is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the eighteenth Fe site, Fe is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the nineteenth Fe site, Fe is bonded to two B and two equivalent P atoms to form distorted corner-sharing FeB2P2 tetrahedra. There are one shorter (2.16 Å) and one longer (2.19 Å) Fe–B bond lengths. There are one shorter (2.26 Å) and one longer (2.31 Å) Fe–P bond lengths. In the twentieth Fe site, Fe is bonded to one B and three P atoms to form distorted corner-sharing FeBP3 tetrahedra. The Fe–B bond length is 2.15 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.31 Å. In the twenty-first Fe site, Fe is bonded to one B and three P atoms to form a mixture of distorted corner and edge-sharing FeBP3 tetrahedra. The Fe–B bond length is 2.14 Å. There are one shorter (2.27 Å) and two longer (2.30 Å) Fe–P bond lengths. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to two B and two equivalent P atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Fe–B bond lengths. There are one shorter (2.25 Å) and one longer (2.33 Å) Fe–P bond lengths. In the twenty-third Fe site, Fe is bonded in a 4-coordinate geometry to one B and three P atoms. The Fe–B bond length is 2.15 Å. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the twenty-fourth Fe site, Fe is bonded to one B and three P atoms to form a mixture of distorted corner and edge-sharing FeBP3 tetrahedra. The Fe–B bond length is 2.13 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.34 Å. In the twenty-fifth Fe site, Fe is bonded in a distorted water-like geometry to one B and one P atom. The Fe–B bond length is 2.13 Å. The Fe–P bond length is 2.32 Å. In the twenty-sixth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.17 Å. The Fe–P bond length is 2.34 Å. In the twenty-seventh Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.15 Å. The Fe–P bond length is 2.34 Å. In the twenty-eighth Fe site, Fe is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.25 Å) and one longer (2.31 Å) Fe–P bond lengths. In the twenty-ninth Fe site, Fe is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.26 Å) and one longer (2.33 Å) Fe–P bond lengths. In the thirtieth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.13 Å. The Fe–P bond length is 2.34 Å. In the thirty-first Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.22 Å. The Fe–P bond length is 2.34 Å. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.30 Å) and one longer (2.34 Å) Fe–P bond lengths. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Fe–P bond lengths. In the thirty-fourth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.21 Å. The Fe–P bond length is 2.33 Å. In the thirty-fifth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.19 Å. The Fe–P bond length is 2.32 Å. In the thirty-sixth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.19 Å. The Fe–P bond length is 2.32 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to nine Fe atoms. In the second B site, B is bonded in a 9-coordinate geometry to nine Fe atoms. In the third B site, B is bonded in a 9-coordinate geometry to nine Fe atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to nine Fe atoms. There are eight inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be46Rh7 by Materials Project

Be46Rh7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Rh atoms. There are six shorter (2.44 Å) and six longer (2.49 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.52 Å. In the second Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.44–2.50 Å. All Be–Rh bond lengths are 2.52 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.50 Å. All Be–Rh bond lengths are 2.51 Å. In the fourth Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.44–2.49 Å. All Be–Rh bond lengths are 2.52 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.39–2.49 Å. All Be–Rh bond lengths are 2.52 Å. In the sixth Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.43–2.50 Å. All Be–Rh bond lengths are 2.51 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.13 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.13 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.28 Å. Both Be–Rh bond lengths are 2.52 Å. In the fourteenth Be site, Be is bonded in a 11-coordinate geometry to nine Be and two equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.33 Å. Both Be–Rh bond lengths are 2.52 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Rh atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.31 Å. There are one shorter (2.38 Å) and two longer (2.49 Å) Be–Rh bond lengths. In the sixteenth Be site, Be is bonded in a 11-coordinate geometry to nine Be and two equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.33 Å. Both Be–Rh bond lengths are 2.52 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Rh atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.31 Å. There are one shorter (2.39 Å) and two longer (2.49 Å) Be–Rh bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.27 Å. Both Be–Rh bond lengths are 2.52 Å. In the nineteenth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Rh atom. The Be–Be bond length is 2.19 Å. The Be–Rh bond length is 2.32 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Rh atom. The Be–Be bond length is 2.12 Å. The Be–Rh bond length is 2.34 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Rh atoms. The Be–Be bond length is 2.14 Å. There are one shorter (2.35 Å) and three longer (2.64 Å) Be–Rh bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Rh atom. The Be–Rh bond length is 2.34 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Rh atoms. There are one shorter (2.35 Å) and three longer (2.64 Å) Be–Rh bond lengths. In the twenty-fourth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Rh atom. The Be–Rh bond length is 2.31 Å. In the twenty-fifth Be site, Be is bonded to ten Be and two Rh atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Rh2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.40 Å) and one longer (2.41 Å) Be–Rh bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Rh atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Rh2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Be–Be bond lengths. There are one shorter (2.39 Å) and one longer (2.41 Å) Be–Rh bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Rh atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Rh2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Be–Be bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Be–Rh bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Rh site, Rh is bonded in a 12-coordinate geometry to twelve Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6V3Ni3C2 by Materials Project

Ta6V3Ni3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four V, two equivalent Ni, and two equivalent C atoms. There are two shorter (2.93 Å) and two longer (2.97 Å) Ta–V bond lengths. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–C bond lengths are 2.19 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.99 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two V, three Ni, and two C atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ta–V bond lengths. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Ni, and two equivalent C atoms. Both Ta–V bond lengths are 2.94 Å. There are two shorter (2.81 Å) and two longer (3.02 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.15 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, two equivalent Ni, and two equivalent C atoms. Both Ta–V bond lengths are 2.77 Å. Both Ta–Ni bond lengths are 2.95 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two V, three Ni, and two C atoms. There are one shorter (2.78 Å) and one longer (2.98 Å) Ta–V bond lengths. There are one shorter (2.80 Å) and two longer (2.96 Å) Ta–Ni bond lengths. There are one shorter (2.16 Å) and one longer (2.17 Å) Ta–C bond lengths. There are three inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and five Ni atoms. The V–V bond length is 2.54 Å. There are a spread of V–Ni bond distances ranging from 2.39–2.47 Å. In the second V site, V is bonded to six Ta, two equivalent V, and four Ni atoms to form distorted VTa6V2Ni4 cuboctahedra that share corners with three equivalent NiTa6V5Ni cuboctahedra, edges with six CTa6 octahedra, faces with two equivalent NiTa6V5Ni cuboctahedra, and faces with four VTa6V2Ni4 cuboctahedra. Both V–V bond lengths are 2.53 Å. There are a spread of V–Ni bond distances ranging from 2.41–2.50 Å. In the third V site, V is bonded to six Ta, four V, and two equivalent Ni atoms to form distorted VTa6V4Ni2 cuboctahedra that share a cornercorner with one VTa6V4Ni2 cuboctahedra, corners with two equivalent NiTa6V5Ni cuboctahedra, corners with three equivalent CTa6 octahedra, faces with two equivalent NiTa6V5Ni cuboctahedra, faces with three VTa6V2Ni4 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The V–V bond length is 2.64 Å. Both V–Ni bond lengths are 2.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ta, five V, and one Ni atom to form distorted NiTa6V5Ni cuboctahedra that share a cornercorner with one NiTa6V5Ni cuboctahedra, corners with five VTa6V2Ni4 cuboctahedra, corners with three equivalent CTa6 octahedra, a faceface with one NiTa6V5Ni cuboctahedra, faces with four VTa6V2Ni4 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Ni–Ni bond length is 2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three V, and three Ni atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three V, and three Ni atoms. The Ni–Ni bond length is 2.59 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent VTa6V4Ni2 cuboctahedra, corners with six CTa6 octahedra, edges with four equivalent VTa6V2Ni4 cuboctahedra, a faceface with one VTa6V4Ni2 cuboctahedra, and faces with two equivalent NiTa6V5Ni cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent NiTa6V5Ni cuboctahedra, corners with six CTa6 octahedra, edges with two equivalent VTa6V2Ni4 cuboctahedra, a faceface with one NiTa6V5Ni cuboctahedra, and faces with two equivalent VTa6V4Ni2 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InC10BrO10 by Materials Project

(Mn(CO)5)2InBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InBr cluster and four Mn(CO)5 clusters. In the InBr cluster, In1+ is bonded in an L-shaped geometry to two equivalent Br1- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) In–Br bond lengths. Br1- is bonded in a distorted water-like geometry to two equivalent In1+ atoms. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnTe2 by Materials Project

Ni6SnTe2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, faces with eight NiNi8Sn4 cuboctahedra, and a faceface with one TeNi8 hexagonal bipyramid. There are four shorter (2.63 Å) and four longer (2.64 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.68 Å. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and six longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and two longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the fifth Ni site, Ni is bonded in a 5-coordinate geometry to four Ni and five Te atoms. There are one shorter (2.51 Å) and four longer (2.69 Å) Ni–Te bond lengths. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.63 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. Both Ni–Ni bond lengths are 2.63 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with four equivalent SnNi12 cuboctahedra, and faces with eight NiNi8Sn4 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te is bonded to eight Ni atoms to form distorted TeNi8 hexagonal bipyramids that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent SnNi12 cuboctahedra, edges with eight NiNi8Sn2Te2 cuboctahedra, faces with five NiNi8Sn4 cuboctahedra, and faces with four equivalent TeNi8 hexagonal bipyramids. In the second Te site, Te is bonded in a 5-coordinate geometry to five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ca4Be4AlSi7(O6F)4 by Materials Project

Na4Ca4Be4AlSi7(O6F)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. There are one shorter (2.40 Å) and one longer (2.68 Å) Na–F bond lengths. Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. The Ca–F bond length is 2.55 Å. Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and two longer (1.66 Å) Be–O bond length. The Be–F bond length is 1.59 Å. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent BeO3F tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO3F tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO3F tetrahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Be, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ca, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Be, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, one Be, and one Si atom. F is bonded in a 1-coordinate geometry to two equivalent Na, one Ca, and one Be atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Ni3C2 by Materials Project

Ta6Cr3Ni3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Ni, and two equivalent C atoms. There are two shorter (2.84 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Ni bond lengths are 2.75 Å. Both Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Ni, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.91 Å. There are two shorter (2.78 Å) and two longer (2.89 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Ni, and two C atoms. There are two shorter (2.88 Å) and one longer (2.91 Å) Ta–Cr bond lengths. There are two shorter (2.77 Å) and one longer (2.90 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Ni, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.92 Å. There are two shorter (2.76 Å) and two longer (2.92 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.16 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Ni, and two equivalent C atoms. There are two shorter (2.82 Å) and two longer (2.90 Å) Ta–Cr bond lengths. Both Ta–Ni bond lengths are 2.89 Å. Both Ta–C bond lengths are 2.16 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Ni, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.91 Å. There are a spread of Ta–Ni bond distances ranging from 2.77–2.91 Å. There are one shorter (2.16 Å) and one longer (2.17 Å) Ta–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Ni atoms to form distorted CrTa6CrNi5 cuboctahedra that share corners with three equivalent CrTa6Cr4Ni2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight CrTa6CrNi5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are three shorter (2.43 Å) and two longer (2.47 Å) Cr–Ni bond lengths. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Ni atoms to form distorted CrTa6Cr2Ni4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight CrTa6CrNi5 cuboctahedra. Both Cr–Cr bond lengths are 2.41 Å. There are one shorter (2.45 Å) and three longer (2.46 Å) Cr–Ni bond lengths. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Ni atoms to form distorted CrTa6Cr4Ni2 cuboctahedra that share corners with four CrTa6CrNi5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrNi5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. The Cr–Cr bond length is 2.50 Å. Both Cr–Ni bond lengths are 2.52 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Ni atom. The Ni–Ni bond length is 2.54 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Ni atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Ni atoms. The Ni–Ni bond length is 2.55 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Ni2 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrNi5 cuboctahedra, and a faceface with one CrTa6Cr4Ni2 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrNi5 cuboctahedra, and faces with two equivalent CrTa6Cr4Ni2 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr18Co5Sn4 by Materials Project

Zr18Co5Sn4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.09 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.06 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.11 Å) and one longer (3.12 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.60 Å. There are one shorter (3.11 Å) and one longer (3.19 Å) Zr–Sn bond lengths. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.56 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.00 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.10 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.04 Å) and one longer (3.13 Å) Zr–Sn bond lengths. In the eighth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.07 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.12 Å. In the ninth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.13 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.07 Å. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.04 Å) Zr–Sn bond lengths. In the eleventh Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.71 Å. Both Zr–Sn bond lengths are 3.19 Å. In the twelfth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.12 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the fourteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.67 Å. Both Zr–Sn bond lengths are 3.16 Å. In the fifteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.21 Å. In the sixteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.98 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the seventeenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.18 Å. In the eighteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.20 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the third Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the fourth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. In the fifth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg12SbBr(ClO3)2 by Materials Project

Hg12SbBr(O3Cl)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twelve inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.27 Å) and one longer (2.66 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.66 Å. The Hg–O bond length is 2.24 Å. The Hg–Cl bond length is 2.83 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Br bond length is 3.13 Å. The Hg–Cl bond length is 3.21 Å. In the fourth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.65 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.79 Å. In the fifth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one Hg+1.50+ and one O2- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.26 Å. In the sixth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.29 Å) and one longer (2.64 Å) Hg–O bond lengths. The Hg–Br bond length is 3.34 Å. In the seventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.81 Å. In the eighth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Cl bond length is 2.84 Å. In the ninth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.23 Å. In the tenth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.33 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.37 Å. In the eleventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.25 Å) and one longer (2.74 Å) Hg–O bond lengths. The Hg–Br bond length is 3.39 Å. The Hg–Cl bond length is 3.32 Å. In the twelfth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.30 Å) and one longer (2.70 Å) Hg–O bond lengths. The Hg–Br bond length is 3.07 Å. The Hg–Cl bond length is 3.50 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. In the second Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. All Sb–O bond lengths are 2.05 Å. In the third Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the fourth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.50+ and one Sb3- atom. In the sixth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to three Hg+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗