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DOE OSTI2020

Materials Data on Na2PdS2 by Materials Project

Na2PdS2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- atoms to form distorted corner-sharing NaS5 trigonal bipyramids. There are a spread of Na–S bond distances ranging from 2.84–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.96–3.30 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Pd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pd2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaVS2 by Materials Project

NaVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–S bond lengths are 2.84 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All V–S bond lengths are 2.46 Å. S2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing SNa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaYS2 by Materials Project

NaYS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–S bond lengths are 2.94 Å. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Y–S bond lengths are 2.76 Å. S2- is bonded to three equivalent Na1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SNa3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSe2 by Materials Project

NbSe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NbSe2 sheet oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form edge-sharing NbSe6 octahedra. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Si by Materials Project

Nb3Si crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Si atoms. Both Nb–Nb bond lengths are 2.56 Å. All Nb–Si bond lengths are 2.87 Å. Si is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing SiNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Co17 by Materials Project

Ho2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.93–3.25 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Ho–Co bond distances ranging from 2.88–3.13 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Ho and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.67 Å. In the second Co site, Co is bonded to two equivalent Ho and ten Co atoms to form CoHo2Co10 cuboctahedra that share corners with fourteen CoHo2Co10 cuboctahedra, edges with six equivalent CoHo3Co9 cuboctahedra, and faces with ten CoHo2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Ho and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.54 Å. In the fourth Co site, Co is bonded to three Ho and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoHo3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnSe2 by Materials Project

LiMnSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra, edges with six equivalent LiSe6 octahedra, and edges with three equivalent MnSe4 tetrahedra. There are three shorter (2.56 Å) and three longer (3.16 Å) Li–Se bond lengths. Mn3+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent LiSe6 octahedra, corners with six equivalent MnSe4 tetrahedra, and edges with three equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are one shorter (2.31 Å) and three longer (2.51 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and one Mn3+ atom to form SeLi3Mn tetrahedra that share corners with six equivalent SeLi3Mn3 octahedra, corners with six equivalent SeLi3Mn tetrahedra, and edges with three equivalent SeLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 18–67°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form distorted SeLi3Mn3 octahedra that share corners with six equivalent SeLi3Mn tetrahedra, edges with six equivalent SeLi3Mn3 octahedra, and edges with three equivalent SeLi3Mn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMnSe2 by Materials Project

NaMnSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra, edges with six equivalent NaSe6 octahedra, and edges with three equivalent MnSe4 tetrahedra. There are three shorter (2.92 Å) and three longer (3.16 Å) Na–Se bond lengths. Mn3+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent MnSe4 tetrahedra, and edges with three equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are one shorter (2.30 Å) and three longer (2.54 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one Mn3+ atom. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form distorted edge-sharing SeNa3Mn3 octahedra.

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Materials Data on Ca2BN2F by Materials Project

Ca2BN2F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three N3- and three equivalent F1- atoms to form distorted CaN3F3 octahedra that share corners with five equivalent CaN5F octahedra and edges with seven CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–71°. There are one shorter (2.33 Å) and two longer (2.58 Å) Ca–N bond lengths. There are two shorter (2.37 Å) and one longer (2.40 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing CaN5F octahedra. The corner-sharing octahedra tilt angles range from 2–71°. There are a spread of Ca–N bond distances ranging from 2.39–2.65 Å. The Ca–F bond length is 2.47 Å. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Ca2+ and one B3+ atom. F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.

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DOE OSTI2020

Materials Data on Sr2BN2F by Materials Project

Sr2BN2F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3- and three equivalent F1- atoms to form distorted SrN3F3 octahedra that share corners with five equivalent SrN5F octahedra and edges with seven SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–77°. There are one shorter (2.54 Å) and two longer (2.77 Å) Sr–N bond lengths. There are two shorter (2.51 Å) and one longer (2.55 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing SrN5F octahedra. The corner-sharing octahedra tilt angles range from 1–77°. There are a spread of Sr–N bond distances ranging from 2.60–2.80 Å. The Sr–F bond length is 2.55 Å. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second N3- site, N3- is bonded to three Sr2+ and one B3+ atom to form distorted NSr3B trigonal pyramids that share corners with five equivalent FSr4 tetrahedra and corners with two equivalent NSr3B trigonal pyramids. F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with two equivalent FSr4 tetrahedra, corners with five equivalent NSr3B trigonal pyramids, and edges with two equivalent FSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2 by Materials Project

CaGe2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.04–3.18 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Ca and three equivalent Ge atoms to form distorted edge-sharing GeCa3Ge3 octahedra. All Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScNiP by Materials Project

ScNiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to five equivalent P3- atoms to form distorted ScP5 trigonal bipyramids that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent ScP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent ScP5 trigonal bipyramids. There are three shorter (2.65 Å) and two longer (2.69 Å) Sc–P bond lengths. Ni1+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent ScP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent ScP5 trigonal bipyramids. There are two shorter (2.34 Å) and two longer (2.41 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(CuSi)4 by Materials Project

Zr3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.84 Å) and two longer (2.88 Å) Zr–Si bond lengths. In the second Zr4+ site, Zr4+ is bonded to six Si4- atoms to form edge-sharing ZrSi6 octahedra. There are four shorter (2.80 Å) and two longer (2.84 Å) Zr–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.45 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Zr4+ and six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(CuSi)4 by Materials Project

Hf3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.81 Å) and two longer (2.87 Å) Hf–Si bond lengths. In the second Hf4+ site, Hf4+ is bonded to six Si4- atoms to form edge-sharing HfSi6 octahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Hf–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.47 Å. There are a spread of Cu–Si bond distances ranging from 2.33–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Hf4+ and six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PtS2 by Materials Project

Na2PtS2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.26 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted corner-sharing NaS5 trigonal bipyramids. There are a spread of Na–S bond distances ranging from 2.85–3.01 Å. Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pt–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pt2+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2CrN3 by Materials Project

U2CrN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U3+ is bonded to seven N3- atoms to form a mixture of distorted corner, edge, and face-sharing UN7 pentagonal bipyramids. There are a spread of U–N bond distances ranging from 2.27–2.50 Å. Cr3+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (2.06 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Cr3+ atoms to form NU4Cr2 octahedra that share corners with fourteen NU4Cr2 octahedra, edges with two equivalent NU4Cr2 octahedra, and faces with four equivalent NU5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second N3- site, N3- is bonded to five equivalent U3+ and one Cr3+ atom to form distorted NU5Cr octahedra that share corners with eleven NU4Cr2 octahedra, edges with eight equivalent NU5Cr octahedra, and faces with two equivalent NU4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAu2 by Materials Project

ThAu2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Au atoms to form a mixture of face and edge-sharing ThAu12 cuboctahedra. All Th–Au bond lengths are 3.27 Å. Au is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Au atoms. All Au–Au bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLiF3 by Materials Project

LiBaF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.03 Å. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with twelve equivalent BaF12 cuboctahedra, faces with six equivalent BaF12 cuboctahedra, and faces with eight equivalent LiF6 octahedra. All Ba–F bond lengths are 2.87 Å. F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.

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