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DOE OSTI2020

Materials Data on CeCdAsO by Materials Project

CeOCdAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ce–As bond lengths are 3.34 Å. All Ce–O bond lengths are 2.38 Å. Cd2+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing CdAs4 tetrahedra. All Cd–As bond lengths are 2.81 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cd2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Co3Si5 by Materials Project

Tb2Co3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.87–3.16 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.37 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.34–2.68 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.51 Å) and two longer (2.76 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to four equivalent Tb3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tb3+, three Co2+, and two Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgRhO6 by Materials Project

La2MgRhO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are two shorter (2.07 Å) and four longer (2.09 Å) Mg–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are two shorter (2.03 Å) and four longer (2.04 Å) Rh–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Rh4+ atom to form distorted corner-sharing OLa2MgRh tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Rh4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Rh4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ZnRhO6 by Materials Project

La2ZnRhO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Rh–O bond distances ranging from 2.03–2.05 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Rh4+, and one Zn2+ atom to form distorted corner-sharing OLa2ZnRh tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Rh4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Rh4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHfN2 by Materials Project

BaHfN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form BaN5 square pyramids that share corners with four equivalent BaN5 square pyramids, corners with five equivalent HfN5 trigonal bipyramids, and edges with eight equivalent BaN5 square pyramids. There are one shorter (2.82 Å) and four longer (2.95 Å) Ba–N bond lengths. Hf4+ is bonded to five N3- atoms to form distorted HfN5 trigonal bipyramids that share corners with five equivalent BaN5 square pyramids, corners with four equivalent HfN5 trigonal bipyramids, and edges with four equivalent HfN5 trigonal bipyramids. There are one shorter (1.99 Å) and four longer (2.20 Å) Hf–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent Ba2+ and one Hf4+ atom to form distorted NBa5Hf octahedra that share corners with four equivalent NBa5Hf octahedra, corners with four equivalent NHf4 trigonal pyramids, and edges with eight equivalent NBa5Hf octahedra. The corner-sharing octahedral tilt angles are 9°. In the second N3- site, N3- is bonded to four equivalent Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four equivalent NBa5Hf octahedra, corners with four equivalent NHf4 trigonal pyramids, and edges with four equivalent NHf4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(ReO4)2 by Materials Project

Zn(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zn(ReO4)2 sheet oriented in the (0, 0, 1) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Zn–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one Zn2+ atom.

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DOE OSTI2020

Materials Data on BeNi by Materials Project

NiBe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Be–Ni bond lengths are 2.26 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Be atoms.

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DOE OSTI2020

Materials Data on Pr(ZnP)3 by Materials Project

PrZn3P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent P3- atoms to form PrP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent PrP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Pr–P bond lengths are 2.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.35 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent PrP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.42 Å) and three longer (2.49 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PPr3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the second P3- site, P3- is bonded to three equivalent Pr3+ and three equivalent Zn2+ atoms to form distorted PPr3Zn3 octahedra that share corners with three equivalent PPr3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PPr3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CdP)3 by Materials Project

PrCd3P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent P3- atoms to form PrP6 octahedra that share corners with six equivalent CdP4 tetrahedra, edges with six equivalent PrP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Pr–P bond lengths are 2.99 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cd–P bond lengths are 2.50 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with three equivalent PrP6 octahedra, corners with seven equivalent CdP4 tetrahedra, and edges with three equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (2.62 Å) and three longer (2.70 Å) Cd–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Cd2+ atoms to form PCd5 trigonal bipyramids that share corners with six equivalent PPr3Cd3 octahedra and corners with six equivalent PCd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 67°. In the second P3- site, P3- is bonded to three equivalent Pr3+ and three equivalent Cd2+ atoms to form PPr3Cd3 octahedra that share corners with three equivalent PPr3Cd3 octahedra, corners with three equivalent PCd5 trigonal bipyramids, and edges with nine equivalent PPr3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CuTeO6 by Materials Project

Ba2CuTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.00 Å) and two longer (2.52 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.94 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OBa4CuTe octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

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Materials Data on BaYCuTe3 by Materials Project

BaYCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.95 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.05 Å) and four longer (3.10 Å) Y–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent YTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.70 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Y3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYAgTe3 by Materials Project

BaYAgTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (3.13 Å) and four longer (3.15 Å) Y–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra and edges with four equivalent YTe6 octahedra. There are two shorter (2.81 Å) and two longer (2.83 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Y3+, and one Ag1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Y2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Cu by Materials Project

CuTh2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Th–Cu bond lengths are 3.09 Å. Cu is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GeTeO6 by Materials Project

Na2GeTeO6 is Ilmenite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent GeO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one GeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are three shorter (2.31 Å) and three longer (2.58 Å) Na–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three equivalent TeO6 octahedra, and faces with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with twelve equivalent NaO6 octahedra and edges with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. All Te–O bond lengths are 1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ge4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGeTeO6 by Materials Project

SrGeTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent GeO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Sr–O bond lengths are 2.56 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ge4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2BC2 by Materials Project

Sc2BC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc+2.50+ is bonded to five equivalent C4- atoms to form a mixture of corner and edge-sharing ScC5 square pyramids. There are one shorter (2.23 Å) and four longer (2.37 Å) Sc–C bond lengths. B3+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.48 Å. C4- is bonded to five equivalent Sc+2.50+ and one B3+ atom to form a mixture of corner and edge-sharing CSc5B octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PrNbO6 by Materials Project

Ba2PrNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.26 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. All Pr–O bond lengths are 2.38 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are two shorter (2.03 Å) and four longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCa2Ta3O10 by Materials Project

CsCa2Ta3O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.26 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.52–3.03 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms.

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