cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732828
title: Materials Data on C4(N3O)3 by Materials Project

description: (CN2)4NO3 is Iron Boride structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CN2 clusters. In each CN2 cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. There are eight inequivalent N+1.11- sites. In the first N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventh N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1732829
title: Materials Data on Mo6H30C5N15Cl17 by Materials Project

description: (Mo3Cl7)4(CN3H6)10(Cl2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty guanidinium molecules, twelve hydrochloric acid molecules, and four Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the second Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.42–2.50 Å. In the third Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo6+ atoms.
DOI: 10.17188/1732830
title: Materials Data on Ca2V3O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1732831
title: Materials Data on Ba3Tb by Materials Project

description: Ba3Tb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Tb atoms to form BaBa8Tb4 cuboctahedra that share corners with twelve equivalent BaBa8Tb4 cuboctahedra, edges with eight equivalent TbBa12 cuboctahedra, edges with sixteen BaBa8Tb4 cuboctahedra, faces with four equivalent TbBa12 cuboctahedra, and faces with fourteen BaBa8Tb4 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Tb bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Tb atoms to form BaBa8Tb4 cuboctahedra that share corners with four equivalent BaBa8Tb4 cuboctahedra, corners with eight equivalent TbBa12 cuboctahedra, edges with twenty-four BaBa8Tb4 cuboctahedra, faces with six equivalent TbBa12 cuboctahedra, and faces with twelve BaBa8Tb4 cuboctahedra. All Ba–Tb bond lengths are 4.17 Å. Tb is bonded to twelve Ba atoms to form TbBa12 cuboctahedra that share corners with four equivalent TbBa12 cuboctahedra, corners with eight equivalent BaBa8Tb4 cuboctahedra, edges with eight equivalent TbBa12 cuboctahedra, edges with sixteen equivalent BaBa8Tb4 cuboctahedra, faces with four equivalent TbBa12 cuboctahedra, and faces with fourteen BaBa8Tb4 cuboctahedra.
DOI: 10.17188/1732832
title: Materials Data on K3Mn by Materials Project

description: K3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Mn atoms to form a mixture of distorted edge, corner, and face-sharing KK4Mn4 tetrahedra. All K–K bond lengths are 3.98 Å. All K–Mn bond lengths are 3.98 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Mn is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1732833
title: Materials Data on NdReO3 by Materials Project

description: NdReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Nd–O bond lengths are 2.83 Å. Re3+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Re3+ atoms.
DOI: 10.17188/1732834
title: Materials Data on Ce2Mn3Cu9As7 by Materials Project

description: Ce2Mn3Cu9As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent As3- atoms to form distorted CeAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with twelve CuAs4 tetrahedra, and faces with two equivalent CeAs6 pentagonal pyramids. All Ce–As bond lengths are 3.05 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent As3- atoms to form distorted CeAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three equivalent MnAs5 square pyramids, edges with nine CuAs4 tetrahedra, and faces with two equivalent CeAs6 pentagonal pyramids. All Ce–As bond lengths are 3.03 Å. Mn2+ is bonded to five As3- atoms to form distorted MnAs5 square pyramids that share corners with four CeAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with eight CuAs4 tetrahedra, an edgeedge with one CeAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with seven CuAs4 tetrahedra. There are a spread of Mn–As bond distances ranging from 2.58–2.81 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent CeAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three CeAs6 pentagonal pyramids, edges with two equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.45–2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four CeAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, an edgeedge with one CeAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.41–2.54 Å. In the third Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent CeAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, edges with three CeAs6 pentagonal pyramids, an edgeedge with one MnAs5 square pyramid, and edges with four CuAs4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.51 Å) Cu–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Ce3+, two equivalent Mn2+, and five Cu1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Ce3+, one Mn2+, and six Cu1+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1732835
title: Materials Data on Pd3F by Materials Project

description: Pd3F is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Pd and four equivalent F atoms. All Pd–Pd bond lengths are 2.68 Å. All Pd–F bond lengths are 2.68 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. F is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1732836
title: Materials Data on SrV6O11 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1732837
title: Materials Data on Nb3WS8 by Materials Project

description: (NbS2)3WS2 is Molybdenite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of nine NbS2 sheets oriented in the (0, 0, 1) direction and three WS2 sheets oriented in the (0, 0, 1) direction. In each NbS2 sheet, Nb+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.67+ atoms. In each WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1732839
title: Materials Data on MgInMoS4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1732841
title: Materials Data on Al2Cr3CuS8 by Materials Project

description: Cr3CuAl2S8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, edges with two equivalent AlS6 octahedra, and edges with four equivalent CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.46 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.47 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.29 Å) and three longer (2.30 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cr3+ and two Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl2Cr2 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing SAlCr3 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.
DOI: 10.17188/1732842
title: Materials Data on Sr5V3BrO12 by Materials Project

description: Sr5(VO4)3Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.09 Å. Both Sr–Br bond lengths are 3.28 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. There is two shorter (1.73 Å) and two longer (1.75 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one V5+, and one Br1- atom. The O–Br bond length is 3.33 Å. Br1- is bonded to six equivalent Sr2+ and six equivalent O2- atoms to form distorted BrSr6O6 cuboctahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent BrSr6O6 cuboctahedra.
DOI: 10.17188/1732843
title: Materials Data on Li3Co2RuO6 by Materials Project

description: Li3Co2RuO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent RuO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.11 Å) and two longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent RuO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (2.15 Å) and two longer (2.20 Å) Li–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ru–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent RuO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ru5+, and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, one Ru5+, and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1732844
title: Materials Data on LaAg2Hg by Materials Project

description: LaAg2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaAg2Hg ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Ag atoms. Both La–Ag bond lengths are 3.01 Å. Ag is bonded in a linear geometry to one La and one Hg atom. The Ag–Hg bond length is 2.91 Å. Hg is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1732846
title: Materials Data on YZnCuAs2 by Materials Project

description: YCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y3+ is bonded to six As3- atoms to form YAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent YAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.86 Å) and three longer (2.99 Å) Y–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent YAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent YAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are three shorter (2.49 Å) and one longer (2.62 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent YAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent YAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are one shorter (2.50 Å) and three longer (2.52 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Y3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted AsY3Zn3Cu pentagonal bipyramids that share corners with three equivalent AsY3ZnCu3 pentagonal bipyramids and edges with twelve AsY3Zn3Cu pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Y3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing AsY3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1732847
title: Materials Data on Pu2W2C3 by Materials Project

description: Pu2W2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu4+ is bonded in a pentagonal planar geometry to five C4- atoms. There are two shorter (2.38 Å) and three longer (2.41 Å) Pu–C bond lengths. W2+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing WC4 trigonal pyramids. There are a spread of W–C bond distances ranging from 2.11–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu4+ and two equivalent W2+ atoms to form CPu4W2 octahedra that share corners with twelve equivalent CPu3W3 octahedra, edges with two equivalent CPu4W2 octahedra, and faces with two equivalent CPu3W3 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. In the second C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent W2+ atoms to form CPu3W3 octahedra that share corners with six equivalent CPu4W2 octahedra, edges with six equivalent CPu3W3 octahedra, and a faceface with one CPu4W2 octahedra. The corner-sharing octahedra tilt angles range from 39–58°.
DOI: 10.17188/1732849
title: Materials Data on Pd(IO3)2 by Materials Project

description: Pd(O3I)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Pd(O3I)2 sheets oriented in the (0, 0, 1) direction. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Pd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pd2+ and one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1732850
title: Materials Data on HfFeSi by Materials Project

description: HfFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Fe and five equivalent Si atoms. There are a spread of Hf–Fe bond distances ranging from 2.72–2.80 Å. There are a spread of Hf–Si bond distances ranging from 2.76–2.84 Å. Fe is bonded in a 10-coordinate geometry to four equivalent Hf and four equivalent Si atoms. There are a spread of Fe–Si bond distances ranging from 2.33–2.45 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Fe atoms.
DOI: 10.17188/1732851
title: Materials Data on Fe4OF7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1732852
title: Materials Data on Sc3Hg by Materials Project

description: Sc3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Hg atoms to form distorted ScSc8Hg4 cuboctahedra that share corners with twelve equivalent ScSc8Hg4 cuboctahedra, edges with eight equivalent HgSc12 cuboctahedra, edges with sixteen equivalent ScSc8Hg4 cuboctahedra, faces with four equivalent HgSc12 cuboctahedra, and faces with fourteen equivalent ScSc8Hg4 cuboctahedra. All Sc–Sc bond lengths are 3.17 Å. All Sc–Hg bond lengths are 3.17 Å. Hg is bonded to twelve equivalent Sc atoms to form HgSc12 cuboctahedra that share corners with twelve equivalent HgSc12 cuboctahedra, edges with twenty-four equivalent ScSc8Hg4 cuboctahedra, faces with six equivalent HgSc12 cuboctahedra, and faces with twelve equivalent ScSc8Hg4 cuboctahedra.