cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350436
title: Materials Data on Ba2ClF3 by Materials Project

description: Ba2ClF3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to three equivalent Cl1- and seven F1- atoms. All Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.00 Å. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with twelve equivalent FBa6 octahedra, corners with twelve equivalent FBa4 trigonal pyramids, edges with six equivalent ClBa6 octahedra, edges with six equivalent FBa4 trigonal pyramids, and faces with two equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Ba2+ atoms to form distorted FBa6 octahedra that share corners with twelve equivalent ClBa6 octahedra, corners with six equivalent FBa4 trigonal pyramids, edges with six equivalent FBa6 octahedra, faces with two equivalent ClBa6 octahedra, and faces with six equivalent FBa4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 trigonal pyramids that share corners with three equivalent FBa6 octahedra, corners with six equivalent ClBa6 octahedra, corners with six equivalent FBa4 trigonal pyramids, edges with three equivalent ClBa6 octahedra, edges with three equivalent FBa4 trigonal pyramids, and faces with three equivalent FBa6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°.
DOI: 10.17188/1350437
title: Materials Data on Li3YBi2 by Materials Project

description: Li3YBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent Bi atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent YLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent YLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent YLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. All Li–Li bond lengths are 2.93 Å. There are three shorter (2.79 Å) and one longer (2.98 Å) Li–Bi bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six equivalent Li, two equivalent Y, and six equivalent Bi atoms. Both Li–Y bond lengths are 3.65 Å. All Li–Bi bond lengths are 3.27 Å. Y is bonded to two equivalent Li and six equivalent Bi atoms to form YLi2Bi6 octahedra that share corners with two equivalent YLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent YLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Bi bond lengths are 3.25 Å. Bi is bonded in a 10-coordinate geometry to seven Li and three equivalent Y atoms.
DOI: 10.17188/1350438
title: Materials Data on LaCoSi by Materials Project

description: LaCoSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaCoSi sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.07 Å. Co1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.33 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co1+ atoms.
DOI: 10.17188/1350439
title: Materials Data on CeO2 by Materials Project

description: CeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.21–2.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms. In the second O2- site, O2- is bonded to six equivalent Ce4+ atoms to form a mixture of edge, corner, and face-sharing OCe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third O2- site, O2- is bonded to six equivalent Ce4+ atoms to form a mixture of edge, corner, and face-sharing OCe6 octahedra. The corner-sharing octahedral tilt angles are 49°.
DOI: 10.17188/1350440
title: Materials Data on PrTeCl by Materials Project

description: PrTeCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to five equivalent Te2- and four equivalent Cl1- atoms. There are one shorter (3.28 Å) and four longer (3.35 Å) Pr–Te bond lengths. All Pr–Cl bond lengths are 3.01 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Pr3+ atoms. Cl1- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing ClPr4 tetrahedra.
DOI: 10.17188/1350441
title: Materials Data on ErH2 by Materials Project

description: ErH2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent H atoms. There are two shorter (2.17 Å) and six longer (2.27 Å) Er–H bond lengths. H is bonded to four equivalent Er atoms to form a mixture of edge, face, and corner-sharing HEr4 tetrahedra.
DOI: 10.17188/1350442
title: Materials Data on DyScSb by Materials Project

description: DyScSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are four shorter (3.15 Å) and one longer (3.16 Å) Dy–Sb bond lengths. Sc is bonded in a 12-coordinate geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.07 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Sc atoms.
DOI: 10.17188/1350443
title: Materials Data on AuN2 by Materials Project

description: AuN2 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two AuN2 ribbons oriented in the (0, 1, 0) direction. Au5+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both Au–N bond lengths are 2.15 Å. N+2.50- is bonded in a bent 120 degrees geometry to one Au5+ and one N+2.50- atom. The N–N bond length is 1.17 Å.
DOI: 10.17188/1350444
title: Materials Data on CeTlCd by Materials Project

description: CeCdTl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded to six equivalent Cd and six equivalent Tl atoms to form a mixture of distorted edge and face-sharing CeTl6Cd6 cuboctahedra. There are two shorter (3.41 Å) and four longer (3.43 Å) Ce–Cd bond lengths. There are two shorter (3.41 Å) and four longer (3.43 Å) Ce–Tl bond lengths. Cd is bonded in a 11-coordinate geometry to six equivalent Ce and five equivalent Tl atoms. There are a spread of Cd–Tl bond distances ranging from 2.92–3.51 Å. Tl is bonded in a 11-coordinate geometry to six equivalent Ce and five equivalent Cd atoms.
DOI: 10.17188/1350445
title: Materials Data on EuO2 by Materials Project

description: EuO2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.59 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Eu atoms to form distorted OEu4 tetrahedra that share corners with four equivalent OEu4 tetrahedra, corners with twelve equivalent OEu5 trigonal bipyramids, edges with four equivalent OEu4 tetrahedra, and edges with four equivalent OEu5 trigonal bipyramids. In the second O site, O is bonded to five equivalent Eu atoms to form distorted OEu5 trigonal bipyramids that share corners with twelve equivalent OEu4 tetrahedra, corners with four equivalent OEu5 trigonal bipyramids, edges with four equivalent OEu4 tetrahedra, and edges with eight equivalent OEu5 trigonal bipyramids.
DOI: 10.17188/1350446
title: Materials Data on HgSe by Materials Project

description: HgSe is Cinnabar structured and crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.54–3.57 Å. Se2- is bonded in a 2-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1350447
title: Materials Data on CeTeCl by Materials Project

description: CeTeCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to five equivalent Te2- and four equivalent Cl1- atoms. There are one shorter (3.27 Å) and four longer (3.33 Å) Ce–Te bond lengths. All Ce–Cl bond lengths are 3.00 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Ce3+ atoms. Cl1- is bonded to four equivalent Ce3+ atoms to form a mixture of distorted corner and edge-sharing ClCe4 tetrahedra.
DOI: 10.17188/1350448
title: Materials Data on NdTlCd by Materials Project

description: NdCdTl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to six equivalent Cd and six equivalent Tl atoms to form a mixture of edge and face-sharing NdTl6Cd6 cuboctahedra. All Nd–Cd bond lengths are 3.47 Å. All Nd–Tl bond lengths are 3.47 Å. Cd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Tl atoms. All Cd–Tl bond lengths are 2.91 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Cd atoms.
DOI: 10.17188/1350449
title: Materials Data on KCdAs by Materials Project

description: KCdAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to five equivalent As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with twelve equivalent CdAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with four equivalent CdAs4 tetrahedra, and edges with eight equivalent KAs5 trigonal bipyramids. There are four shorter (3.47 Å) and one longer (3.56 Å) K–As bond lengths. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra, corners with twelve equivalent KAs5 trigonal bipyramids, edges with four equivalent CdAs4 tetrahedra, and edges with four equivalent KAs5 trigonal bipyramids. All Cd–As bond lengths are 2.85 Å. As3- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Cd2+ atoms.
DOI: 10.17188/1350450
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five equivalent Si4- atoms to form MgSi5 trigonal bipyramids that share corners with twelve equivalent MgSi6 octahedra, corners with eight equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi5 trigonal bipyramids, and faces with six equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are three shorter (2.67 Å) and two longer (3.04 Å) Mg–Si bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent Si4- atoms to form MgSi6 octahedra that share corners with twelve equivalent MgSi6 octahedra, corners with twelve equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi6 octahedra, faces with two equivalent MgSi6 octahedra, and faces with six equivalent MgSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. All Mg–Si bond lengths are 3.08 Å. Si4- is bonded in a 11-coordinate geometry to eleven Mg2+ atoms.
DOI: 10.17188/1350451
title: Materials Data on CeS2 by Materials Project

description: CeS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ce4+ atoms.
DOI: 10.17188/1350452
title: Materials Data on LaTeCl by Materials Project

description: LaTeCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to five equivalent Te2- and four equivalent Cl1- atoms. There are one shorter (3.31 Å) and four longer (3.37 Å) La–Te bond lengths. All La–Cl bond lengths are 3.04 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. Cl1- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra.
DOI: 10.17188/1350453
title: Materials Data on HfTaNO3 by Materials Project

description: HfTaO3N crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Hf–N bond lengths are 2.40 Å. There are a spread of Hf–O bond distances ranging from 2.03–2.53 Å. Ta5+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Ta–N bond lengths are 2.00 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.48 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1350454
title: Materials Data on MoS2 by Materials Project

description: MoS2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1350455
title: Materials Data on NpSbTe by Materials Project

description: NpSbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np5+ is bonded in a 9-coordinate geometry to four equivalent Sb3- and five equivalent Te2- atoms. All Np–Sb bond lengths are 3.30 Å. There are four shorter (3.16 Å) and one longer (3.23 Å) Np–Te bond lengths. Sb3- is bonded in a 8-coordinate geometry to four equivalent Np5+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.05 Å. Te2- is bonded to five equivalent Np5+ atoms to form a mixture of distorted edge and corner-sharing TeNp5 trigonal bipyramids.
DOI: 10.17188/1350456
title: Materials Data on DyTlZn by Materials Project

description: DyZnTl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to six equivalent Zn and six equivalent Tl atoms to form a mixture of edge and face-sharing DyTl6Zn6 cuboctahedra. All Dy–Zn bond lengths are 3.27 Å. All Dy–Tl bond lengths are 3.27 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Tl atoms. All Zn–Tl bond lengths are 2.72 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Zn atoms.
DOI: 10.17188/1350457
title: Materials Data on PrSbTe by Materials Project

description: PrSbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to four equivalent Sb1- and five equivalent Te2- atoms. All Pr–Sb bond lengths are 3.44 Å. There are four shorter (3.24 Å) and one longer (3.38 Å) Pr–Te bond lengths. Sb1- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.09 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Pr3+ atoms.
DOI: 10.17188/1350458
title: Materials Data on Li3PrBi2 by Materials Project

description: Li3PrBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent Bi atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent PrLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent PrLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent PrLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. All Li–Li bond lengths are 2.95 Å. There are three shorter (2.82 Å) and one longer (2.96 Å) Li–Bi bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six equivalent Li, two equivalent Pr, and six equivalent Bi atoms. Both Li–Pr bond lengths are 3.75 Å. All Li–Bi bond lengths are 3.29 Å. Pr is bonded to two equivalent Li and six equivalent Bi atoms to form PrLi2Bi6 octahedra that share corners with two equivalent PrLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent PrLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Bi bond lengths are 3.34 Å. Bi is bonded in a 10-coordinate geometry to seven Li and three equivalent Pr atoms.
DOI: 10.17188/1350459
title: Materials Data on CeTlZn by Materials Project

description: CeZnTl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to six equivalent Zn and six equivalent Tl atoms to form a mixture of face and edge-sharing CeTl6Zn6 cuboctahedra. All Ce–Zn bond lengths are 3.36 Å. All Ce–Tl bond lengths are 3.36 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Tl atoms. All Zn–Tl bond lengths are 2.79 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Zn atoms.
DOI: 10.17188/1350460
title: Materials Data on NbGeAs by Materials Project

description: NbGeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent As atoms. All Nb–Ge bond lengths are 2.76 Å. There are four shorter (2.75 Å) and one longer (2.80 Å) Nb–As bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.55 Å. As is bonded in a 5-coordinate geometry to five equivalent Nb atoms.
DOI: 10.17188/1350461
title: Materials Data on YbNiH3 by Materials Project

description: YbNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent H1- atoms to form YbH12 cuboctahedra that share corners with twelve equivalent YbH12 cuboctahedra, faces with six equivalent YbH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Yb–H bond lengths are 2.45 Å. Ni1+ is bonded to six equivalent H1- atoms to form NiH6 octahedra that share corners with six equivalent NiH6 octahedra and faces with eight equivalent YbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.74 Å. H1- is bonded to four equivalent Yb2+ and two equivalent Ni1+ atoms to form a mixture of face, edge, and corner-sharing HYb4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1350462
title: Materials Data on BaTi2As2O by Materials Project

description: BaTi2As2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.44 Å. Ti3+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ti–As bond lengths are 2.71 Å. Both Ti–O bond lengths are 2.03 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ti3+ atoms. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms.
DOI: 10.17188/1350463
title: Materials Data on HoTe2 by Materials Project

description: HoTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Ho–Te bond distances ranging from 3.16–3.27 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to five equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing TeHo5 trigonal bipyramids. In the second Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.14 Å.
DOI: 10.17188/1350464
title: Materials Data on Li3SmBi2 by Materials Project

description: Li3SmBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent Bi atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent SmLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent SmLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent SmLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. All Li–Li bond lengths are 2.93 Å. There are three shorter (2.81 Å) and one longer (2.96 Å) Li–Bi bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six equivalent Li, two equivalent Sm, and six equivalent Bi atoms. Both Li–Sm bond lengths are 3.70 Å. All Li–Bi bond lengths are 3.28 Å. Sm is bonded to two equivalent Li and six equivalent Bi atoms to form SmLi2Bi6 octahedra that share corners with two equivalent SmLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent SmLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Bi bond lengths are 3.28 Å. Bi is bonded in a 10-coordinate geometry to seven Li and three equivalent Sm atoms.
DOI: 10.17188/1350465
title: Materials Data on ReN by Materials Project

description: ReN crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Re3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Re–N bond lengths are 2.04 Å. N3- is bonded in a square co-planar geometry to four equivalent Re3+ atoms.