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DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite-4H structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSi3Ni by Materials Project

SmNiSi3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sm–Si bond distances ranging from 3.01–3.14 Å. Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are two shorter (2.29 Å) and three longer (2.30 Å) Ni–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sm2+, two equivalent Ni2+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.83 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Sm2+, one Ni2+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sm2+, two equivalent Ni2+, and five Si+1.33- atoms. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSi3Ni by Materials Project

YNiSi3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Y–Si bond distances ranging from 2.98–3.10 Å. Ni1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are three shorter (2.27 Å) and two longer (2.28 Å) Ni–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Y3+, two equivalent Ni1+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.79 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Y3+, one Ni1+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Y3+, two equivalent Ni1+, and five Si+1.33- atoms. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnTe2 by Materials Project

KMnTe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All K–Te bond lengths are 3.70 Å. Mn3+ is bonded to four equivalent Te2- atoms to form corner-sharing MnTe4 tetrahedra. All Mn–Te bond lengths are 2.64 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnTe2 by Materials Project

RbMnTe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Rb–Te bond lengths are 3.82 Å. Mn3+ is bonded to four equivalent Te2- atoms to form corner-sharing MnTe4 tetrahedra. All Mn–Te bond lengths are 2.65 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCuTeS by Materials Project

LaCuTeS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to four equivalent Te2- and four equivalent S2- atoms. There are a spread of La–Te bond distances ranging from 3.27–3.63 Å. There are a spread of La–S bond distances ranging from 2.88–3.03 Å. Cu1+ is bonded to three equivalent Te2- and one S2- atom to form a mixture of distorted edge and corner-sharing CuTe3S tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.73 Å. The Cu–S bond length is 2.31 Å. Te2- is bonded in a 5-coordinate geometry to four equivalent La3+ and three equivalent Cu1+ atoms. S2- is bonded to four equivalent La3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLa4Cu trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BC)2 by Materials Project

CaB2C2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Ca–C bond lengths are 2.74 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.53 Å) and two longer (1.60 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent Ca2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaC2 by Materials Project

BaC2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent C1- atoms to form distorted edge-sharing BaC8 hexagonal bipyramids. There are a spread of Ba–C bond distances ranging from 2.98–3.24 Å. C1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one C1- atom. The C–C bond length is 1.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SiPt)2 by Materials Project

SmPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.21 Å) and four longer (3.24 Å) Sm–Si bond lengths. There are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.42 Å) and four longer (2.44 Å) Pt–Si bond lengths. In the second Pt3+ site, Pt3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.50 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Pt3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Pt3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4PdO6 by Materials Project

Ca4PdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.34 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.75 Å. Pd4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPt7 by Materials Project

Pt7Sb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Pt+0.43- sites. In the first Pt+0.43- site, Pt+0.43- is bonded to twelve Pt+0.43- atoms to form PtPt12 cuboctahedra that share corners with twelve equivalent PtPt12 cuboctahedra, edges with twenty-four PtSb2Pt10 cuboctahedra, faces with six equivalent SbPt12 cuboctahedra, and faces with twelve PtSb2Pt10 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. In the second Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the third Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fourth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fifth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the sixth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the seventh Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the eighth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the ninth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the tenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the eleventh Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twelfth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the thirteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fourteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fifteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the sixteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the seventeenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the eighteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the nineteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twentieth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-first Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. The Pt–Pt bond length is 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-second Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-third Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-fourth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-fifth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Sb bond lengths are 2.85 Å. Sb3+ is bonded to twelve Pt+0.43- atoms to form SbPt12 cuboctahedra that share corners with twelve equivalent SbPt12 cuboctahedra, edges with twenty-four PtSb2Pt10 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMoP by Materials Project

ZrMoP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Mo and five P atoms. There are two shorter (2.96 Å) and four longer (3.01 Å) Zr–Mo bond lengths. There are four shorter (2.73 Å) and one longer (2.82 Å) Zr–P bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Zr and four P atoms. There are two shorter (2.46 Å) and two longer (2.65 Å) Mo–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Mo atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2ScIrO6 by Materials Project

Sr2ScIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.18 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Sc–O bond lengths are 2.09 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ScIrO6 by Materials Project

Ba2ScIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent IrO6 octahedra. All Ba–O bond lengths are 2.91 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.12 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sc3+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ge2Rh by Materials Project

Ho2RhGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Rh and six Ge atoms. Both Ho–Rh bond lengths are 3.05 Å. There are a spread of Ho–Ge bond distances ranging from 2.99–3.09 Å. In the second Ho site, Ho is bonded in a 11-coordinate geometry to four equivalent Rh and seven Ge atoms. There are a spread of Ho–Rh bond distances ranging from 3.01–3.25 Å. There are a spread of Ho–Ge bond distances ranging from 2.98–3.30 Å. Rh is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.72 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho, one Rh, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrVGe by Materials Project

ZrVGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to four equivalent V and five equivalent Ge atoms. All Zr–V bond lengths are 3.18 Å. There are four shorter (2.75 Å) and one longer (2.87 Å) Zr–Ge bond lengths. V is bonded to four equivalent Zr, four equivalent V, and four equivalent Ge atoms to form a mixture of distorted face and corner-sharing VZr4V4Ge4 cuboctahedra. All V–V bond lengths are 2.65 Å. All V–Ge bond lengths are 2.63 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfVGe by Materials Project

HfVGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to four equivalent V and five equivalent Ge atoms. All Hf–V bond lengths are 3.16 Å. There are four shorter (2.73 Å) and one longer (2.82 Å) Hf–Ge bond lengths. V is bonded to four equivalent Hf, four equivalent V, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing VHf4V4Ge4 cuboctahedra. All V–V bond lengths are 2.63 Å. All V–Ge bond lengths are 2.62 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ZnAs)2 by Materials Project

YbZn2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent As3- atoms to form YbAs6 octahedra that share corners with twelve equivalent ZnAs4 tetrahedra, edges with six equivalent YbAs6 octahedra, and edges with six equivalent ZnAs4 tetrahedra. All Yb–As bond lengths are 3.00 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent YbAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent YbAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.54 Å) and one longer (2.64 Å) Zn–As bond lengths. As3- is bonded to three equivalent Yb2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing AsYb3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗