cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663827
title: Materials Data on RbNaTi2(PO5)2 by Materials Project

description: RbNaTi2(PO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.56 Å. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.96 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ti–O bond distances ranging from 1.78–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ti–O bond distances ranging from 1.79–2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Na1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Na1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1663828
title: Materials Data on Tm3AlNi8 by Materials Project

description: Tm3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.82 Å) and three longer (3.05 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.99 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.90 Å) and twelve longer (3.21 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tm, six Ni, and one Al atom to form distorted NiTm5AlNi6 cuboctahedra that share corners with two equivalent AlTm6Ni6 cuboctahedra, corners with fifteen equivalent NiTm5AlNi6 cuboctahedra, edges with eight equivalent NiTm5AlNi6 cuboctahedra, faces with three equivalent AlTm6Ni6 cuboctahedra, and faces with eleven equivalent NiTm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.55 Å. The Ni–Al bond length is 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. Al is bonded to six equivalent Tm and six equivalent Ni atoms to form distorted AlTm6Ni6 cuboctahedra that share corners with twelve equivalent NiTm5AlNi6 cuboctahedra, edges with six equivalent AlTm6Ni6 cuboctahedra, and faces with eighteen equivalent NiTm5AlNi6 cuboctahedra.
DOI: 10.17188/1663831
title: Materials Data on Mg16Al12Re by Materials Project

description: Mg16ReAl12 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and nine Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.48 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.38 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six Mg, one Re, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.45 Å. The Mg–Re bond length is 2.96 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Re, and twelve Al atoms. The Mg–Re bond length is 2.67 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.27 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.07 Å) and two longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.09 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.10 Å. Re is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Re–Al bond lengths are 2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.67 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. Both Al–Al bond lengths are 2.83 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Re, and three Al atoms. There are one shorter (2.61 Å) and one longer (2.64 Å) Al–Al bond lengths.
DOI: 10.17188/1663832
title: Materials Data on Cd3(GaN2)2 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: 10.17188/1663833
title: Materials Data on V2(PO4)3 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: 10.17188/1663834
title: Materials Data on Dy3Ge13Rh4 by Materials Project

description: Dy3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Dy–Rh bond lengths are 3.19 Å. There are eight shorter (3.13 Å) and four longer (3.22 Å) Dy–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 3.10 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1663835
title: Materials Data on Li6CoNi5O12 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: 10.17188/1663836
title: Materials Data on Rb2AgRhF6 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: 10.17188/1663838
title: Materials Data on Mg5Ga by Materials Project

description: Mg5Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and two equivalent Ga atoms to form distorted MgMg6Ga2 cuboctahedra that share corners with fourteen MgMg6Ga2 cuboctahedra, edges with eight MgMg10Ga2 cuboctahedra, and faces with eight MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. Both Mg–Ga bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with twelve MgMg6Ga2 cuboctahedra, edges with ten MgMg10Ga2 cuboctahedra, and faces with twelve MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.13 Å. There are two shorter (3.15 Å) and one longer (3.25 Å) Mg–Ga bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. Both Mg–Ga bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ga atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Ga bond length is 3.01 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ga bond lengths are 3.14 Å. Ga is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.11 Å.
DOI: 10.17188/1663839
title: Materials Data on LiPm3 by Materials Project

description: LiPm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Pm atoms to form LiPm12 cuboctahedra that share corners with twelve equivalent LiPm12 cuboctahedra, edges with twenty-four equivalent PmLi4Pm8 cuboctahedra, faces with six equivalent LiPm12 cuboctahedra, and faces with twelve equivalent PmLi4Pm8 cuboctahedra. All Li–Pm bond lengths are 3.53 Å. Pm is bonded to four equivalent Li and eight equivalent Pm atoms to form PmLi4Pm8 cuboctahedra that share corners with twelve equivalent PmLi4Pm8 cuboctahedra, edges with eight equivalent LiPm12 cuboctahedra, edges with sixteen equivalent PmLi4Pm8 cuboctahedra, faces with four equivalent LiPm12 cuboctahedra, and faces with fourteen equivalent PmLi4Pm8 cuboctahedra. All Pm–Pm bond lengths are 3.53 Å.
DOI: 10.17188/1663840
title: Materials Data on RbBH4 by Materials Project

description: RbBH4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. All Rb–H bond lengths are 3.00 Å. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a single-bond geometry to three equivalent Rb1+ and one B3- atom.
DOI: 10.17188/1663841
title: Materials Data on LiTiVO4 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: 10.17188/1663842
title: Materials Data on V3PC by Materials Project

description: V3CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both V–C bond lengths are 2.07 Å. There are two shorter (2.43 Å) and one longer (2.55 Å) V–P bond lengths. In the second V+2.33+ site, V+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both V–C bond lengths are 1.99 Å. Both V–P bond lengths are 2.36 Å. C4- is bonded to six V+2.33+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 37°. P3- is bonded in a 8-coordinate geometry to eight V+2.33+ atoms.
DOI: 10.17188/1663843
title: Materials Data on Sm(BOs)4 by Materials Project

description: Sm(OsB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. There are four shorter (3.21 Å) and four longer (3.22 Å) Sm–Os bond lengths. Os2- is bonded in a 4-coordinate geometry to two equivalent Sm2+ and four equivalent B+1.50+ atoms. There are a spread of Os–B bond distances ranging from 2.14–2.18 Å. B+1.50+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms.
DOI: 10.17188/1663844
title: Materials Data on Ce2Sb3Rh4 by Materials Project

description: Ce2Rh4Sb3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Rh and four equivalent Sb atoms. There are four shorter (2.81 Å) and four longer (3.33 Å) Ce–Rh bond lengths. All Ce–Sb bond lengths are 3.19 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight Rh and eight Sb atoms. There are four shorter (3.56 Å) and four longer (3.78 Å) Ce–Rh bond lengths. There are four shorter (3.28 Å) and four longer (3.42 Å) Ce–Sb bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Ce and two equivalent Sb atoms. Both Rh–Sb bond lengths are 2.67 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Ce, four equivalent Rh, and four Sb atoms. All Rh–Rh bond lengths are 3.03 Å. There are two shorter (2.63 Å) and two longer (2.65 Å) Rh–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Rh, and one Sb atom. The Sb–Sb bond length is 2.84 Å. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Rh, and one Sb atom. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Rh atoms.
DOI: 10.17188/1663845
title: Materials Data on Sr2ErTaO6 by Materials Project

description: Sr2ErTaO6 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 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.94 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. All Er–O bond lengths are 2.24 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Er3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Ta5+ atom.
DOI: 10.17188/1663846
title: Materials Data on NbFe3Cu2(PO4)6 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: 10.17188/1663847
title: Materials Data on Li2Fe(PO4)2 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: 10.17188/1663848
title: Materials Data on Ho3Ge13Ru4 by Materials Project

description: Ho3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Ho–Ru bond lengths are 3.19 Å. There are eight shorter (3.16 Å) and four longer (3.21 Å) Ho–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Ho, two equivalent Ru, and two Ge atoms. There are one shorter (2.69 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1663850
title: Materials Data on Tb4Si3Ge by Materials Project

description: Tb4GeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to one Ge and six Si atoms. The Tb–Ge bond length is 3.01 Å. There are four shorter (2.98 Å) and two longer (3.13 Å) Tb–Si bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to two equivalent Ge and five Si atoms. Both Tb–Ge bond lengths are 3.19 Å. There are four shorter (2.97 Å) and one longer (3.01 Å) Tb–Si bond lengths. In the third Tb site, Tb is bonded in a 5-coordinate geometry to four equivalent Ge and three Si atoms. All Tb–Ge bond lengths are 2.98 Å. There are one shorter (3.01 Å) and two longer (3.19 Å) Tb–Si bond lengths. In the fourth Tb site, Tb is bonded in a 5-coordinate geometry to seven Si atoms. There are five shorter (2.98 Å) and two longer (3.14 Å) Tb–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. Both Ge–Si bond lengths are 2.58 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ge atoms.
DOI: 10.17188/1663851
title: Materials Data on Sr14Hg51 by Materials Project

description: Sr14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.74 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.40–3.61 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.69 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.49–3.63 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted trigonal planar geometry to three equivalent Sr and eight Hg atoms. There are six shorter (3.23 Å) and two longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and eight Hg atoms. There are two shorter (3.19 Å) and six longer (3.21 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.12–3.38 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and two Hg atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and four Hg atoms. All Hg–Hg bond lengths are 3.32 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.29 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.24–3.35 Å. In the tenth Hg site, Hg is bonded to four Sr and eight Hg atoms to form distorted face-sharing HgSr4Hg8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and seven Hg atoms. In the twelfth Hg site, Hg is bonded in a 12-coordinate geometry to four Sr and eight Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and six Hg atoms. Both Hg–Hg bond lengths are 2.97 Å.
DOI: 10.17188/1663852
title: Materials Data on HfScSi2 by Materials Project

description: ScHfSi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–2.91 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sc, three equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc, four equivalent Hf, and two equivalent Si atoms.