cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727832
title: Materials Data on Al4Si2Mo3 by Materials Project

description: Al4Mo3Si2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.79 Å. There are two shorter (2.77 Å) and one longer (2.81 Å) Mo–Si bond lengths. In the third Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three Si atoms. There are a spread of Mo–Al bond distances ranging from 2.67–2.81 Å. There are two shorter (2.57 Å) and one longer (2.63 Å) Mo–Si bond lengths. In the fourth Mo site, Mo is bonded in a distorted q6 geometry to eight Al and two equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.66–2.81 Å. Both Mo–Si bond lengths are 2.61 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to five Mo, two Al, and three equivalent Si atoms. Both Al–Al bond lengths are 2.61 Å. There are a spread of Al–Si bond distances ranging from 2.75–2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two Si atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.82 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two equivalent Si atoms. There are one shorter (2.73 Å) and two longer (2.81 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.62 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to five Mo, four Al, and one Si atom. The Al–Si bond length is 2.57 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to five Mo and five Al atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms. There are one shorter (2.68 Å) and two longer (2.84 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted q6 geometry to five Mo and five Al atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms.
DOI: 10.17188/1727833
title: Materials Data on Ba2B5HO10 by Materials Project

description: Ba2B5O9(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ba2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms.
DOI: 10.17188/1727834
title: Materials Data on K2ScTlCl6 by Materials Project

description: K2ScTlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All K–Cl bond lengths are 3.92 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.49 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.04 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Tl1+ atom.
DOI: 10.17188/1727835
title: Materials Data on TbPrO4 by Materials Project

description: TbPrO4 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.43 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tb4+ and three equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTbPr3 tetrahedra. In the second O2- site, O2- is bonded to one Tb4+ and three equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTbPr3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Tb4+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OTb3Pr tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tb4+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OTb3Pr tetrahedra.
DOI: 10.17188/1727836
title: Materials Data on Ba2FeWO6 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: 10.17188/1727837
title: Materials Data on Na2SmCl5 by Materials Project

description: Na2SmCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.99–3.27 Å. Sm3+ is bonded to seven Cl1- atoms to form distorted edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.73–2.83 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Sm3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Sm3+ atoms to form distorted ClNa2Sm2 trigonal pyramids that share corners with four equivalent ClNa4Sm square pyramids, corners with two equivalent ClNa4Sm trigonal bipyramids, corners with six equivalent ClNa2Sm2 trigonal pyramids, an edgeedge with one ClNa4Sm square pyramid, edges with two equivalent ClNa4Sm trigonal bipyramids, and an edgeedge with one ClNa2Sm2 trigonal pyramid. In the third Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Sm3+ atom to form distorted ClNa4Sm square pyramids that share corners with four equivalent ClNa4Sm trigonal bipyramids, corners with eight equivalent ClNa2Sm2 trigonal pyramids, edges with two equivalent ClNa4Sm square pyramids, an edgeedge with one ClNa4Sm trigonal bipyramid, edges with two equivalent ClNa2Sm2 trigonal pyramids, and a faceface with one ClNa4Sm trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Sm3+ atom to form distorted ClNa4Sm trigonal bipyramids that share corners with four equivalent ClNa4Sm square pyramids, corners with four equivalent ClNa4Sm trigonal bipyramids, corners with four equivalent ClNa2Sm2 trigonal pyramids, an edgeedge with one ClNa4Sm square pyramid, edges with four equivalent ClNa2Sm2 trigonal pyramids, and a faceface with one ClNa4Sm square pyramid.
DOI: 10.17188/1727838
title: Materials Data on CaTlHg2 by Materials Project

description: CaHg2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaHg2Tl ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to two equivalent Hg atoms. Both Ca–Hg bond lengths are 3.36 Å. Hg is bonded in a linear geometry to one Ca and one Tl atom. The Hg–Tl bond length is 3.27 Å. Tl is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1727839
title: Materials Data on Yb5Ir3 by Materials Project

description: Yb5Ir3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Yb–Ir bond lengths are 2.96 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Ir atoms. There are a spread of Yb–Ir bond distances ranging from 2.83–3.17 Å. Ir is bonded in a 9-coordinate geometry to nine Yb atoms.
DOI: 10.17188/1727842
title: Materials Data on Ba5Mn3O12F by Materials Project

description: Ba5Mn3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. Both Ba–F bond lengths are 3.17 Å. Mn5+ is bonded in a tetrahedral geometry to four O2- atoms. All Mn–O bond lengths are 1.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. F1- is bonded to six equivalent Ba2+ atoms to form face-sharing FBa6 octahedra.
DOI: 10.17188/1727843
title: Materials Data on Ho2FeSbO7 by Materials Project

description: Ho2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.49 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.50 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.03 Å) and four longer (2.06 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (1.99 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Fe3+ atoms to form distorted OHo2Fe2 tetrahedra that share corners with fourteen OHo2Fe2 tetrahedra and edges with five OHo2FeSb tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Sb5+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with fourteen OHo2Sb2 tetrahedra and edges with five OHo2FeSb tetrahedra. In the third O2- site, O2- is bonded to two Ho3+, one Fe3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OHo2FeSb tetrahedra. In the fourth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1727844
title: Materials Data on BaDyFeCuO5 by Materials Project

description: BaDyFeCuO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.94 Å) Ba–O bond lengths. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.45 Å) Dy–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.03 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.96 Å) and one longer (2.50 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing ODy2Fe2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Cu2+ atom.
DOI: 10.17188/1727846
title: Materials Data on LiNiOF 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: 10.17188/1727847
title: Materials Data on U2Si3Rh by Materials Project

description: U2RhSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.04 Å. In the second U+4.50+ site, U+4.50+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of U–Si bond distances ranging from 3.00–3.06 Å. Rh3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.41 Å) and two longer (2.43 Å) Rh–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+ and three Si4- atoms. There are one shorter (2.33 Å) and two longer (2.37 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six U+4.50+, two equivalent Rh3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 1-coordinate geometry to six U+4.50+, one Rh3+, and two equivalent Si4- atoms.
DOI: 10.17188/1727849
title: Materials Data on Li2Mn2F7 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: 10.17188/1727850
title: Materials Data on BaNdCuTe3 by Materials Project

description: BaNdCuTe3 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 3.49–4.06 Å. Nd3+ is bonded to six Te2- atoms to form NdTe6 octahedra that share corners with two equivalent NdTe6 octahedra, edges with two equivalent NdTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.12 Å) and four longer (3.18 Å) Nd–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 NdTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.74 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 Nd3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1727851
title: Materials Data on Li4Co2OF7 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: 10.17188/1727852
title: Materials Data on TmAlGa by Materials Project

description: TmGaAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Ga and six equivalent Al atoms to form a mixture of edge and face-sharing TmAl6Ga6 cuboctahedra. All Tm–Ga bond lengths are 3.10 Å. All Tm–Al bond lengths are 3.10 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Al atoms. All Ga–Al bond lengths are 2.58 Å. Al is bonded in a 3-coordinate geometry to six equivalent Tm and three equivalent Ga atoms.
DOI: 10.17188/1727853
title: Materials Data on CuMoO4 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: 10.17188/1727854
title: Materials Data on K2RbErV2O8 by Materials Project

description: RbK2ErV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.15 Å) and six longer (3.48 Å) Rb–O bond lengths. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.35 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Er–O bond lengths are 2.24 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, three equivalent K1+, one Er3+, and one V5+ atom.
DOI: 10.17188/1727855
title: Materials Data on V2O5 by Materials Project

description: V2O5 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V2O5 sheet oriented in the (0, 0, 1) direction. V5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.81–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms.
DOI: 10.17188/1727856
title: Materials Data on GeC4NCl3 by Materials Project

description: C2NGeC2Cl3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ch3nc molecules and four GeC2Cl3 clusters. In each GeC2Cl3 cluster, Ge4+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.27 Å) and two longer (2.48 Å) Ge–Cl bond lengths. C+0.50+ is bonded in a distorted single-bond geometry to one Cl1- atom. The C–Cl bond length is 2.40 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ge4+ and one C+0.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1727858
title: Materials Data on Na2MoSeO6 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: 10.17188/1727859
title: Materials Data on Ho2ZnGa by Materials Project

description: Ho2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All Ho–Zn bond lengths are 3.07 Å. All Ho–Ga bond lengths are 3.07 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.