cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191465
title: Materials Data on Nb2O5 by Materials Project

description: Nb2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Nb–O bond distances ranging from 1.80–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.
DOI: 10.17188/1191466
title: Materials Data on Li(SiNi)6 by Materials Project

description: Li(NiSi)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to eight Si+1.33- atoms to form LiSi8 hexagonal bipyramids that share corners with twelve equivalent NiSi6 octahedra, edges with three equivalent LiSi8 hexagonal bipyramids, and faces with twelve NiSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.61 Å) and six longer (2.80 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded to eight Si+1.33- atoms to form LiSi8 hexagonal bipyramids that share corners with twelve equivalent NiSi6 octahedra and faces with twelve equivalent NiSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.61 Å) and six longer (2.79 Å) Li–Si bond lengths. There are two inequivalent Ni+1.17+ sites. In the first Ni+1.17+ site, Ni+1.17+ is bonded to six Si+1.33- atoms to form distorted NiSi6 octahedra that share corners with two equivalent LiSi8 hexagonal bipyramids, corners with fourteen NiSi6 octahedra, edges with two equivalent NiSi6 octahedra, faces with two equivalent LiSi8 hexagonal bipyramids, and faces with four equivalent NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread of Ni–Si bond distances ranging from 2.34–2.53 Å. In the second Ni+1.17+ site, Ni+1.17+ is bonded to six Si+1.33- atoms to form distorted NiSi6 octahedra that share corners with two equivalent LiSi8 hexagonal bipyramids, corners with fourteen NiSi6 octahedra, edges with two equivalent NiSi6 octahedra, faces with two LiSi8 hexagonal bipyramids, and faces with four NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 32–68°. There are a spread of Ni–Si bond distances ranging from 2.36–2.54 Å. There are four inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to one Li1+, six equivalent Ni+1.17+, and one Si+1.33- atom. The Si–Si bond length is 2.37 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to one Li1+, six Ni+1.17+, and one Si+1.33- atom. The Si–Si bond length is 2.38 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to one Li1+ and six Ni+1.17+ atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to two equivalent Li1+ and six Ni+1.17+ atoms.
DOI: 10.17188/1191467
title: Materials Data on BeF2 by Materials Project

description: BeF2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Be2+ is bonded to four equivalent F1- atoms to form corner-sharing BeF4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1191468
title: Materials Data on P2Rh by Materials Project

description: RhP2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six P2- atoms to form RhP6 octahedra that share corners with eight equivalent RhP6 octahedra, corners with six PPRh3 tetrahedra, and edges with two equivalent RhP6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Rh–P bond distances ranging from 2.34–2.43 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to three equivalent Rh4+ and one P2- atom to form PPRh3 tetrahedra that share corners with three equivalent RhP6 octahedra, corners with thirteen PPRh3 tetrahedra, and an edgeedge with one PPRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. The P–P bond length is 2.23 Å. In the second P2- site, P2- is bonded to three equivalent Rh4+ and one P2- atom to form PPRh3 tetrahedra that share corners with three equivalent RhP6 octahedra, corners with thirteen PPRh3 tetrahedra, and an edgeedge with one PPRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°.
DOI: 10.17188/1191469
title: Materials Data on As2Rh by Materials Project

description: RhAs2 is Pyrite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six As2- atoms to form RhAs6 octahedra that share corners with eight equivalent RhAs6 octahedra, corners with six AsAsRh3 tetrahedra, and edges with two equivalent RhAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Rh–As bond distances ranging from 2.45–2.54 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded to three equivalent Rh4+ and one As2- atom to form distorted AsAsRh3 tetrahedra that share corners with three equivalent RhAs6 octahedra, corners with thirteen AsAsRh3 tetrahedra, and an edgeedge with one AsAsRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–78°. The As–As bond length is 2.50 Å. In the second As2- site, As2- is bonded to three equivalent Rh4+ and one As2- atom to form AsAsRh3 tetrahedra that share corners with three equivalent RhAs6 octahedra, corners with thirteen AsAsRh3 tetrahedra, and an edgeedge with one AsAsRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°.
DOI: 10.17188/1191470
title: Materials Data on Y(BC)2 by Materials Project

description: YB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Y–B bond lengths are 2.75 Å. All Y–C bond lengths are 2.72 Å. B is bonded in a 2-coordinate geometry to four equivalent Y and two equivalent C atoms. Both B–C bond lengths are 1.60 Å. C is bonded in a 2-coordinate geometry to four equivalent Y, two equivalent B, and one C atom. The C–C bond length is 1.43 Å.
DOI: 10.17188/1191471
title: Materials Data on YBC by Materials Project

description: YBC crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four YBC sheets oriented in the (0, 1, 0) direction. Y is bonded in a distorted square co-planar geometry to four equivalent C atoms. All Y–C bond lengths are 2.45 Å. B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.49 Å. C is bonded in a distorted single-bond geometry to four equivalent Y and one B atom.
DOI: 10.17188/1191472
title: Materials Data on Sc15C19 by Materials Project

description: Sc15C19 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.93+ sites. In the first Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.41 Å) Sc–C bond lengths. In the second Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.40–2.53 Å. In the third Sc+2.93+ site, Sc+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Sc–C bond distances ranging from 2.15–2.62 Å. In the fourth Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–C bond distances ranging from 2.32–2.45 Å. There are five inequivalent C+2.32- sites. In the first C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with ten CSc6 octahedra and edges with eight CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. In the second C+2.32- site, C+2.32- is bonded to five Sc+2.93+ and one C+2.32- atom to form a mixture of distorted edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.34 Å. In the third C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to four equivalent Sc+2.93+ and two equivalent C+2.32- atoms. In the fourth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with six CSc6 octahedra and edges with twelve CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1191473
title: Materials Data on Nb3VS6 by Materials Project

description: Nb3VS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent VS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent VS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.50 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one V3+ atom.
DOI: 10.17188/1191474
title: Materials Data on Li5AlO4 by Materials Project

description: Li5AlO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 53–61°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 53–61°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom.
DOI: 10.17188/1191475
title: Materials Data on HfPRu by Materials Project

description: HfRuP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ru and five P atoms. There are two shorter (2.88 Å) and four longer (3.01 Å) Hf–Ru bond lengths. There are one shorter (2.68 Å) and four longer (2.71 Å) Hf–P bond lengths. Ru is bonded to six equivalent Hf, two equivalent Ru, and four P atoms to form a mixture of distorted corner, edge, and face-sharing RuHf6P4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.75 Å. All Ru–P bond lengths are 2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.
DOI: 10.17188/1191476
title: Materials Data on Hf3Sb by Materials Project

description: Hf3Sb crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted water-like geometry to two equivalent Sb atoms. There are one shorter (2.92 Å) and one longer (3.05 Å) Hf–Sb bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.88–3.10 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.91–2.95 Å. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1191477
title: Materials Data on Hf5Si3 by Materials Project

description: Hf5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Hf–Si bond distances ranging from 2.71–2.96 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Hf–Si bond lengths are 2.80 Å. Si is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1191478
title: Materials Data on Sm(CoSi)2 by Materials Project

description: SmCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.06 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.59 Å.
DOI: 10.17188/1191479
title: Materials Data on UO2 by Materials Project

description: UO2 is Fluorite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1191480
title: Materials Data on Cr2HgS4 by Materials Project

description: HgCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent HgS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.42 Å. Hg2+ is bonded to four equivalent S2- atoms to form HgS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Hg–S bond lengths are 2.55 Å. S2- is bonded to three equivalent Cr3+ and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SCr3Hg tetrahedra.
DOI: 10.17188/1191494
title: Materials Data on Mn(CrS2)2 by Materials Project

description: MnCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.43 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–S bond lengths are 2.38 Å. S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids.
DOI: 10.17188/1191495
title: Materials Data on Na3P by Materials Project

description: Na3P is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Na–P bond lengths are 2.87 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.92 Å) and three longer (3.24 Å) Na–P bond lengths. P3- is bonded in a 5-coordinate geometry to eleven Na1+ atoms.
DOI: 10.17188/1191496
title: Materials Data on Ba2NaNb5O15 by Materials Project

description: Ba2NaNb5O15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.57 Å) and four longer (2.79 Å) Na–O bond lengths. Ba2+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two equivalent Nb5+ atoms.
DOI: 10.17188/1191497
title: Materials Data on Zr3(Cu2Ge)2 by Materials Project

description: Zr3(Cu2Ge)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to seven Cu and four equivalent Ge atoms. There are a spread of Zr–Cu bond distances ranging from 2.65–3.06 Å. All Zr–Ge bond lengths are 2.80 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Zr and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.54 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to six equivalent Zr, four Cu, and two equivalent Ge atoms. Both Cu–Cu bond lengths are 2.67 Å. Both Cu–Ge bond lengths are 2.51 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Cu atoms.
DOI: 10.17188/1191498
title: Materials Data on Hf(CuP)2 by Materials Project

description: Hf(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent P3- atoms to form HfP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent HfP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Hf–P bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent HfP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent HfP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.31 Å) and one longer (2.40 Å) Cu–P bond lengths. P3- is bonded to three equivalent Hf4+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing PHf3Cu4 pentagonal bipyramids.
DOI: 10.17188/1191499
title: Materials Data on Hf3(Cu2Si)2 by Materials Project

description: Hf3(Cu2Si)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Hf–Cu bond distances ranging from 2.61–3.02 Å. All Hf–Si bond lengths are 2.75 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Hf, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuHf6Cu4Si2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.71 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.42 Å. In the second Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Hf and six equivalent Cu atoms. Si is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.