cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688903
title: Materials Data on HSeNO4 by Materials Project

description: HSe(NO3)2NHSeO4HSeO2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one HSe(NO3)2 ribbon oriented in the (1, 0, 0) direction; one HSeO2 ribbon oriented in the (1, 0, 0) direction; and one NHSeO4 ribbon oriented in the (1, 0, 0) direction. In the HSe(NO3)2 ribbon, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (2.14 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (2.16 Å) N–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. Se4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the HSeO2 ribbon, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. Se4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.78 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the NHSeO4 ribbon, N3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.91 Å) N–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N3+ and one Se4+ atom.
DOI: 10.17188/1688905
title: Materials Data on PNO3 by Materials Project

description: PO3N crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and four unii-3le9np06e7 molecules.
DOI: 10.17188/1688906
title: Materials Data on MgGaCu by Materials Project

description: MgCuGa is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Cu, and five Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.15 Å. There are a spread of Mg–Cu bond distances ranging from 2.96–3.05 Å. There are a spread of Mg–Ga bond distances ranging from 3.01–3.05 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, five Cu, and seven Ga atoms. There are two shorter (2.91 Å) and three longer (3.00 Å) Mg–Cu bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.94–3.09 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, two equivalent Cu, and four Ga atoms to form CuMg6Ga4Cu2 cuboctahedra that share corners with four equivalent CuMg6Ga2Cu4 cuboctahedra, corners with eight GaMg6Cu6 cuboctahedra, edges with six equivalent CuMg6Ga4Cu2 cuboctahedra, faces with eight CuMg6Ga4Cu2 cuboctahedra, and faces with twelve GaMg6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.59 Å. There are two shorter (2.55 Å) and two longer (2.57 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to six Mg, four Cu, and two equivalent Ga atoms to form CuMg6Ga2Cu4 cuboctahedra that share corners with eight CuMg6Ga4Cu2 cuboctahedra, corners with ten GaMg6Ga4Cu2 cuboctahedra, edges with two equivalent CuMg6Ga2Cu4 cuboctahedra, edges with four equivalent GaMg6Ga4Cu2 cuboctahedra, faces with eight GaMg6Cu6 cuboctahedra, and faces with ten CuMg6Ga4Cu2 cuboctahedra. There are one shorter (2.57 Å) and one longer (2.62 Å) Cu–Cu bond lengths. There are one shorter (2.55 Å) and one longer (2.57 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Mg and six Cu atoms to form GaMg6Cu6 cuboctahedra that share corners with four equivalent CuMg6Ga4Cu2 cuboctahedra, corners with fourteen GaMg6Cu6 cuboctahedra, edges with six GaMg6Cu6 cuboctahedra, faces with four equivalent GaMg6Ga4Cu2 cuboctahedra, and faces with fourteen CuMg6Ga4Cu2 cuboctahedra. In the second Ga site, Ga is bonded to six Mg, two equivalent Cu, and four Ga atoms to form GaMg6Ga4Cu2 cuboctahedra that share corners with eight GaMg6Cu6 cuboctahedra, corners with ten CuMg6Ga4Cu2 cuboctahedra, edges with two equivalent GaMg6Ga4Cu2 cuboctahedra, edges with four equivalent CuMg6Ga2Cu4 cuboctahedra, faces with eight CuMg6Ga4Cu2 cuboctahedra, and faces with ten GaMg6Cu6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.53–2.61 Å. In the third Ga site, Ga is bonded to six Mg, two equivalent Cu, and four equivalent Ga atoms to form GaMg6Ga4Cu2 cuboctahedra that share corners with six GaMg6Cu6 cuboctahedra, corners with twelve CuMg6Ga4Cu2 cuboctahedra, edges with six GaMg6Cu6 cuboctahedra, faces with eight equivalent GaMg6Ga4Cu2 cuboctahedra, and faces with ten CuMg6Ga4Cu2 cuboctahedra.
DOI: 10.17188/1688907
title: Materials Data on YbErSe2 by Materials Project

description: YbErSe2 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 ErSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.91 Å. Er is bonded to six equivalent Se atoms to form ErSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Er–Se bond lengths are 2.87 Å. Se is bonded to three equivalent Yb and three equivalent Er atoms to form a mixture of corner and edge-sharing SeYb3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1688908
title: Materials Data on YbSn2BiO7 by Materials Project

description: YbSn2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.57 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Sn–O bond lengths are 2.08 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form OYb2Bi2 tetrahedra that share corners with fourteen OYb2Bi2 tetrahedra and edges with five OYb2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OYb2Sn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Yb3+, two Sn4+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OYbSn2Bi tetrahedra.
DOI: 10.17188/1688909
title: Materials Data on Li3Fe4(P2O7)4 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: 10.17188/1688910
title: Materials Data on MgTi2 by Materials Project

description: MgTi2 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg2Ti10 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.98 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.90–3.03 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg2Ti10 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.99–3.04 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with eight equivalent MgMg4Ti8 cuboctahedra, edges with ten TiMg4Ti8 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.87–2.98 Å. In the second Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with six TiMg2Ti10 cuboctahedra, edges with twelve MgMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.03 Å. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with four equivalent MgMg4Ti8 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with ten MgMg4Ti8 cuboctahedra, and faces with ten TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.88 Å. In the fourth Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg2Ti10 cuboctahedra, faces with four MgMg4Ti8 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.88 Å.
DOI: 10.17188/1688911
title: Materials Data on NaCr5Se8 by Materials Project

description: NaCr5Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.46–3.71 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.52 Å) and two longer (2.54 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.50–2.66 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.50–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Na1+ and four Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three equivalent Cr3+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.
DOI: 10.17188/1688912
title: Materials Data on La5ZnPb3 by Materials Project

description: La5ZnPb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to two equivalent Zn and five Pb atoms to form a mixture of distorted edge, corner, and face-sharing LaZn2Pb5 pentagonal bipyramids. Both La–Zn bond lengths are 3.17 Å. There are a spread of La–Pb bond distances ranging from 3.32–3.63 Å. In the second La site, La is bonded to two equivalent Zn and five Pb atoms to form a mixture of distorted edge, corner, and face-sharing LaZn2Pb5 pentagonal bipyramids. Both La–Zn bond lengths are 3.16 Å. There are a spread of La–Pb bond distances ranging from 3.32–3.63 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Pb atoms. There are four shorter (3.53 Å) and two longer (3.55 Å) La–Pb bond lengths. Zn is bonded to six La atoms to form face-sharing ZnLa6 octahedra. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine La atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1688913
title: Materials Data on GaCuTeSe by Materials Project

description: CuGaTeSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight equivalent GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.56 Å. Both Cu–Se bond lengths are 2.46 Å. Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent GaTe2Se2 tetrahedra and corners with eight equivalent CuTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.65 Å. Both Ga–Se bond lengths are 2.51 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with four equivalent TeGa2Cu2 tetrahedra and corners with eight equivalent SeGa2Cu2 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight equivalent TeGa2Cu2 tetrahedra.
DOI: 10.17188/1688914
title: Materials Data on Th5Bi3 by Materials Project

description: Th5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Th–Bi bond lengths are 3.38 Å. In the second Th site, Th is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Th–Bi bond distances ranging from 3.26–3.53 Å. Bi is bonded in a 9-coordinate geometry to nine Th atoms.
DOI: 10.17188/1688915
title: Materials Data on Mn(CoO2)2 by Materials Project

description: MnCo2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.03 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.04 Å. O2- is bonded to one Mn2+ and three equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OMnCo3 trigonal pyramids.
DOI: 10.17188/1688916
title: Materials Data on Fe5O7F3 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: 10.17188/1688917
title: Materials Data on PmEuO3 by Materials Project

description: EuPmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one europium molecule and one PmO3 framework. In the PmO3 framework, Pm3+ is bonded to six equivalent O2- atoms to form corner-sharing PmO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pm–O bond lengths are 2.22 Å. O2- is bonded in a linear geometry to two equivalent Pm3+ atoms.
DOI: 10.17188/1688918
title: Materials Data on K3RuF12 by Materials Project

description: K3RuF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.70 Å) and four longer (2.86 Å) K–F bond lengths. In the second K site, K is bonded in a distorted hexagonal planar geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.57–2.74 Å. Ru is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.00 Å) and four longer (2.04 Å) Ru–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one K and one F atom. The F–F bond length is 1.57 Å. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Ru atom. In the third F site, F is bonded in a 1-coordinate geometry to two K and one Ru atom.
DOI: 10.17188/1688919
title: Materials Data on LiCr2(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: 10.17188/1688920
title: Materials Data on LiNdSe2 by Materials Project

description: LiNdSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent NdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.88 Å) and four longer (2.98 Å) Li–Se bond lengths. Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with six equivalent NdSe6 octahedra, edges with four equivalent NdSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.88 Å) and four longer (2.98 Å) Nd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SeLi2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Nd3+ atoms to form SeLi4Nd2 octahedra that share corners with six equivalent SeLi4Nd2 octahedra and edges with twelve SeLi2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1688921
title: Materials Data on GaC6 by Materials Project

description: GaC6 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one GaC6 cluster. Ga3+ is bonded in an octahedral geometry to six equivalent C+0.50- atoms. All Ga–C bond lengths are 2.06 Å. C+0.50- is bonded in a distorted single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1688923
title: Materials Data on ReW2C by Materials Project

description: W2ReC is H-Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one W2ReC sheet oriented in the (0, 0, 1) direction. there are four inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to three equivalent Re and three equivalent C atoms. All W–Re bond lengths are 2.80 Å. All W–C bond lengths are 2.12 Å. In the second W site, W is bonded in a 3-coordinate geometry to three equivalent C atoms. All W–C bond lengths are 2.14 Å. In the third W site, W is bonded to six Re atoms to form distorted WRe6 cuboctahedra that share corners with three equivalent CRe3W3 octahedra, edges with six equivalent WRe6 cuboctahedra, and edges with three equivalent CRe3W3 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.78 Å) and three longer (2.85 Å) W–Re bond lengths. In the fourth W site, W is bonded in a 3-coordinate geometry to three equivalent C atoms. All W–C bond lengths are 2.11 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 3-coordinate geometry to three equivalent W and three equivalent C atoms. All Re–C bond lengths are 2.10 Å. In the second Re site, Re is bonded to six W atoms to form distorted ReW6 cuboctahedra that share corners with three equivalent CW6 octahedra, edges with six equivalent ReW6 cuboctahedra, and edges with three equivalent CW6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent C sites. In the first C site, C is bonded to six W atoms to form CW6 octahedra that share corners with three equivalent ReW6 cuboctahedra, edges with three equivalent ReW6 cuboctahedra, and edges with six equivalent CW6 octahedra. In the second C site, C is bonded to three equivalent W and three equivalent Re atoms to form CRe3W3 octahedra that share corners with three equivalent WRe6 cuboctahedra, edges with three equivalent WRe6 cuboctahedra, and edges with six equivalent CRe3W3 octahedra.
DOI: 10.17188/1688926
title: Materials Data on PmSmZn2 by Materials Project

description: SmPmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sm–Zn bond lengths are 3.16 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.16 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pm atoms.