cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678474
title: Materials Data on YbTmSe2 by Materials Project

description: YbTmSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Se atoms to form YbSe6 octahedra that share corners with six equivalent TmSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.91 Å. Tm is bonded to six equivalent Se atoms to form TmSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tm–Se bond lengths are 2.86 Å. Se is bonded to three equivalent Yb and three equivalent Tm atoms to form a mixture of edge and corner-sharing SeYb3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1678475
title: Materials Data on KBeF3 by Materials Project

description: KBeF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.23 Å. Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.52–1.61 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Be2+ atoms.
DOI: 10.17188/1678477
title: Materials Data on Li2HN by Materials Project

description: Li2NH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three equivalent N3- and two equivalent H1+ atoms. There is one shorter (1.90 Å) and two longer (2.09 Å) Li–N bond length. Both Li–H bond lengths are 2.05 Å. N3- is bonded in a distorted single-bond geometry to seven Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to two equivalent Li1+ and one N3- atom.
DOI: 10.17188/1678478
title: Materials Data on KIn(PO4)2 by Materials Project

description: KIn(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.25 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one In, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.
DOI: 10.17188/1678479
title: Materials Data on Nd6N8O33 by Materials Project

description: Nd6N8O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.64 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.60 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.39–3.04 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. All N–O bond lengths are 1.27 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Nd and one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the twelfth O site, O is bonded in a distorted linear geometry to two equivalent Nd atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Nd and one N atom. In the sixteenth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Nd and one N atom.
DOI: 10.17188/1678480
title: Materials Data on In3Pt2 by Materials Project

description: Pt2In3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pt2- is bonded in a body-centered cubic geometry to eight In+1.33+ atoms. There are a spread of Pt–In bond distances ranging from 2.75–2.88 Å. There are two inequivalent In+1.33+ sites. In the first In+1.33+ site, In+1.33+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. In the second In+1.33+ site, In+1.33+ is bonded in a distorted pentagonal planar geometry to five equivalent Pt2- atoms.
DOI: 10.17188/1678482
title: Materials Data on NbMoW by Materials Project

description: MoNbW crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two MoNbW sheets oriented in the (0, 1, 0) direction. Nb is bonded in a 4-coordinate geometry to two equivalent W and two equivalent Mo atoms. Both Nb–W bond lengths are 2.82 Å. Both Nb–Mo bond lengths are 2.81 Å. W is bonded in a 4-coordinate geometry to two equivalent Nb and two equivalent Mo atoms. Both W–Mo bond lengths are 2.72 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Nb and two equivalent W atoms.
DOI: 10.17188/1678483
title: Materials Data on SrMg14Fe by Materials Project

description: SrMg14Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Fe atoms to form SrMg10Fe2 cuboctahedra that share corners with six equivalent SrMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.32 Å. Both Sr–Fe bond lengths are 3.10 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SrMg10Fe2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.33 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent SrMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.34 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.34 Å. There are one shorter (3.00 Å) and one longer (3.61 Å) Mg–Fe bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SrMg10Fe2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.40 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, ten Mg, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 2.99–3.41 Å. The Mg–Fe bond length is 3.15 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Fe atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 3.08 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Sr and eleven Mg atoms. Fe is bonded in a 10-coordinate geometry to two equivalent Sr and ten Mg atoms.
DOI: 10.17188/1678484
title: Materials Data on C2SNOF by Materials Project

description: C2NSOF crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight fluoroformyl isothiocyanate molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.23 Å. The C–S bond length is 1.54 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N3-, one O2-, and one F1- atom. The C–N bond length is 1.37 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.37 Å. N3- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. S2- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1678485
title: Materials Data on Li5Cr3FeO8 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: 10.17188/1678486
title: Materials Data on MgZr3 by Materials Project

description: MgZr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Zr atoms. There are eight shorter (3.07 Å) and six longer (3.55 Å) Mg–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Zr atoms. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms.
DOI: 10.17188/1678487
title: Materials Data on Ba2CuTeO2 by Materials Project

description: Ba2CuTeO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Ba–Te bond lengths are 3.70 Å. All Ba–O bond lengths are 2.74 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.07 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1678488
title: Materials Data on Cs2TmCl4 by Materials Project

description: Cs2TmCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.77 Å. Tm is bonded to six Cl atoms to form corner-sharing TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.66 Å) and two longer (2.69 Å) Tm–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tm atoms to form a mixture of distorted face, edge, and corner-sharing ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl site, Cl is bonded to five equivalent Cs and one Tm atom to form distorted ClCs5Tm octahedra that share corners with seventeen ClCs4Tm2 octahedra, edges with eight equivalent ClCs5Tm octahedra, and faces with four equivalent ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1678489
title: Materials Data on Sm(BiSe2)2 by Materials Project

description: Sm(BiSe2)2 is Calaverite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm2+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with six BiSe6 octahedra, edges with two equivalent SmSe6 octahedra, and edges with five BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–65°. There are a spread of Sm–Se bond distances ranging from 2.94–3.09 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with three equivalent SmSe6 octahedra, edges with three equivalent SmSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of Bi–Se bond distances ranging from 2.84–3.28 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with three equivalent SmSe6 octahedra, edges with two equivalent SmSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–65°. There are a spread of Bi–Se bond distances ranging from 2.76–3.28 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Sm2+ and three Bi3+ atoms to form distorted SeSmBi3 tetrahedra that share corners with three equivalent SeSmBi5 octahedra, corners with five equivalent SeSm2Bi3 square pyramids, corners with two equivalent SeSmBi3 tetrahedra, and edges with three equivalent SeSmBi5 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm2+ and one Bi3+ atom. In the third Se2- site, Se2- is bonded to two equivalent Sm2+ and three equivalent Bi3+ atoms to form distorted SeSm2Bi3 square pyramids that share corners with two equivalent SeSmBi5 octahedra, corners with five equivalent SeSmBi3 tetrahedra, edges with three equivalent SeSmBi5 octahedra, and edges with four equivalent SeSm2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth Se2- site, Se2- is bonded to one Sm2+ and five Bi3+ atoms to form distorted SeSmBi5 octahedra that share corners with two equivalent SeSm2Bi3 square pyramids, corners with three equivalent SeSmBi3 tetrahedra, edges with four equivalent SeSmBi5 octahedra, edges with three equivalent SeSm2Bi3 square pyramids, and edges with three equivalent SeSmBi3 tetrahedra.
DOI: 10.17188/1678491
title: Materials Data on Ca2AlAgO5 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: 10.17188/1678492
title: Materials Data on Li3Ti4VO8 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: 10.17188/1678493
title: Materials Data on SrLaCuO4 by Materials Project

description: LaSrCuO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.75 Å. Cu3+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu3+ atoms to form distorted OSr2La2Cu2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two equivalent OSr2La2Cu2 octahedra, and faces with eight OSrLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cu3+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Cu3+ atom to form distorted OSr4LaCu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.
DOI: 10.17188/1678494
title: Materials Data on Nb2S4Cl9O5 by Materials Project

description: Nb2O5Cl9(S)4 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules and two Nb2O5Cl9 sheets oriented in the (0, 0, 1) direction. In each Nb2O5Cl9 sheet, Nb5+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Nb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All O–Cl bond lengths are 3.23 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cl1- atoms. There are one shorter (2.54 Å) and two longer (3.00 Å) O–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms.
DOI: 10.17188/1678495
title: Materials Data on Er2Si3Ni by Materials Project

description: Er2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing ErSi9Ni3 cuboctahedra. There are one shorter (2.97 Å) and two longer (2.99 Å) Er–Ni bond lengths. There are a spread of Er–Si bond distances ranging from 2.97–3.09 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ni–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.28 Å) and two longer (2.32 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms.
DOI: 10.17188/1678496
title: Materials Data on SmHfF7 by Materials Project

description: SmHfF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.25–2.42 Å. Hf4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Hf–F bond distances ranging from 2.00–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sm3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Sm3+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Sm3+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Sm3+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Hf4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm3+ and one Hf4+ atom.
DOI: 10.17188/1678497
title: Materials Data on Ce3Ge by Materials Project

description: Ce3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.04–3.14 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ge atoms. There are one shorter (3.06 Å) and one longer (3.09 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a distorted see-saw-like geometry to four equivalent Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.03–3.12 Å. Ge is bonded in a 9-coordinate geometry to nine Ce atoms.