cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663506
title: Materials Data on Lu3Si13Os4 by Materials Project

description: Lu3Os4Si13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to four equivalent Os+1.25- and twelve equivalent Si+0.31- atoms. All Lu–Os bond lengths are 3.10 Å. There are eight shorter (3.14 Å) and four longer (3.19 Å) Lu–Si bond lengths. Os+1.25- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and six equivalent Si+0.31- atoms. All Os–Si bond lengths are 2.42 Å. There are two inequivalent Si+0.31- sites. In the first Si+0.31- site, Si+0.31- is bonded in a 2-coordinate geometry to three equivalent Lu3+, two equivalent Os+1.25-, and one Si+0.31- atom. The Si–Si bond length is 2.77 Å. In the second Si+0.31- site, Si+0.31- is bonded in a cuboctahedral geometry to twelve equivalent Si+0.31- atoms.
DOI: 10.17188/1663507
title: Materials Data on Cr2AgS4 by Materials Project

description: Cr2AgS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one AgS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent AgS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are two shorter (2.67 Å) and four longer (2.74 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr+3.50+ and two equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr+3.50+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing SCr3Ag trigonal pyramids.
DOI: 10.17188/1663509
title: Materials Data on Ti3MnSn2(PO4)6 by Materials Project

description: Ti3MnSn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.95 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.86 Å) and three longer (2.15 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.20 Å) Mn–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.27 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.31 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 a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. 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 a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1663510
title: Materials Data on Sr3Sm(FeO4)2 by Materials Project

description: Sr3Sm(FeO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.75 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.78 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.77 Å. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.75 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.90–2.36 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are five shorter (1.97 Å) and one longer (2.06 Å) Fe–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr4SmFe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four Sr, one Sm, and one Fe atom to form distorted OSr4SmFe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O site, O is bonded to three Sr, one Sm, and two Fe atoms to form distorted OSr3SmFe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr3SmFe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1663511
title: Materials Data on TaSbO4 by Materials Project

description: SbTaO4 crystallizes in the orthorhombic Pnna space group. The structure is two-dimensional and consists of two TaO2 ribbons oriented in the (0, 1, 0) direction and two SbO2 sheets oriented in the (0, 0, 1) direction. In each TaO2 ribbon, Ta5+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Ta–O bond length. O2- is bonded in an L-shaped geometry to two equivalent Ta5+ atoms. In each SbO2 sheet, Sb3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1663512
title: Materials Data on Ba2TmTaO6 by Materials Project

description: Ba2TmTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TmO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 3.00 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.22 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tm3+, and one Ta5+ atom.
DOI: 10.17188/1663513
title: Materials Data on Mo2H9C2NO7 by Materials Project

description: Mo4NH2O14N(CH3)4(H2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight hydrogen molecules; four tetramethylammonium molecules; and two Mo4NH2O14 ribbons oriented in the (0, 1, 0) direction. In each Mo4NH2O14 ribbon, there are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.58 Å. In the second Mo4+ site, Mo4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. In the third Mo4+ site, Mo4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.91–2.35 Å. N3- is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (3.00 Å) N–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, 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 single-bond geometry to one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent N3- and one O2- atom. The O–O bond length is 1.23 Å. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ and one N3- atom.
DOI: 10.17188/1663516
title: Materials Data on LiMnP2O7 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: 10.17188/1663519
title: Materials Data on LaCe3 by Materials Project

description: Ce3La is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent La atoms to form CeLa4Ce8 cuboctahedra that share corners with twelve equivalent CeLa4Ce8 cuboctahedra, edges with eight equivalent LaCe12 cuboctahedra, edges with sixteen equivalent CeLa4Ce8 cuboctahedra, faces with four equivalent LaCe12 cuboctahedra, and faces with fourteen equivalent CeLa4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.39 Å. All Ce–La bond lengths are 3.39 Å. La is bonded to twelve equivalent Ce atoms to form LaCe12 cuboctahedra that share corners with twelve equivalent LaCe12 cuboctahedra, edges with twenty-four equivalent CeLa4Ce8 cuboctahedra, faces with six equivalent LaCe12 cuboctahedra, and faces with twelve equivalent CeLa4Ce8 cuboctahedra.
DOI: 10.17188/1663520
title: Materials Data on BaNaGaF6 by Materials Project

description: NaBaGaF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.36–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.81 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.24 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.90–1.94 Å. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.90–1.95 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom.
DOI: 10.17188/1663521
title: Materials Data on PrBrCl2 by Materials Project

description: PrBrCl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Br1- and seven Cl1- atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four Br1- and five Cl1- atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.93–3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.
DOI: 10.17188/1663522
title: Materials Data on HoGaAg by Materials Project

description: HoAgGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ga atoms. There are a spread of Ho–Ag bond distances ranging from 3.11–3.30 Å. There are a spread of Ho–Ga bond distances ranging from 3.15–3.26 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Ho, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 2.80 Å. There are two shorter (2.63 Å) and one longer (2.91 Å) Ag–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Ho, three equivalent Ag, and one Ga atom. The Ga–Ga bond length is 2.56 Å.
DOI: 10.17188/1663523
title: Materials Data on LiNi4(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: 10.17188/1663524
title: Materials Data on GaGe3Rh4 by Materials Project

description: Rh4GaGe3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to one Ga and six equivalent Ge atoms. The Rh–Ga bond length is 2.56 Å. There are three shorter (2.51 Å) and three longer (2.79 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 7-coordinate geometry to two equivalent Ga and five equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.76 Å) Rh–Ga bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.51–2.79 Å. Ga is bonded in a 7-coordinate geometry to seven Rh atoms. Ge is bonded in a 7-coordinate geometry to seven Rh atoms.
DOI: 10.17188/1663525
title: Materials Data on Na2Lu3Te4(IO4)3 by Materials Project

description: Na2Lu3Te4(O4I)3 is Zircon-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to four O2- and four I1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.93 Å. There are a spread of Na–I bond distances ranging from 3.32–3.42 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.49 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.47 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Lu3+, and one Te4+ atom to form distorted corner-sharing ONaLu2Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Lu3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Lu3+, and one Te4+ atom to form a mixture of edge and corner-sharing ONaLu2Te tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Lu3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Na1+ atoms.
DOI: 10.17188/1663526
title: Materials Data on Tb2CuTe2(SO7)2 by Materials Project

description: Tb2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.56 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one Cu2+, and one Te4+ atom.
DOI: 10.17188/1663528
title: Materials Data on Er2CdHg by Materials Project

description: Er2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Er–Hg bond lengths are 3.21 Å. All Er–Cd bond lengths are 3.21 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Er atoms.