cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207630
title: Materials Data on Th2MnN3 by Materials Project

description: Th2MnN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th is bonded to seven N atoms to form a mixture of distorted corner, edge, and face-sharing ThN7 pentagonal bipyramids. There are a spread of Th–N bond distances ranging from 2.45–2.63 Å. Mn is bonded in a square co-planar geometry to four N atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Mn–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Th and two equivalent Mn atoms to form NTh4Mn2 octahedra that share corners with fourteen NTh4Mn2 octahedra, edges with two equivalent NTh4Mn2 octahedra, and faces with four equivalent NTh5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second N site, N is bonded to five equivalent Th and one Mn atom to form NTh5Mn octahedra that share corners with eleven NTh4Mn2 octahedra, edges with eight equivalent NTh5Mn octahedra, and faces with two equivalent NTh4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1207631
title: Materials Data on SrLaMnRuO6 by Materials Project

description: SrLaMnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are three shorter (2.12 Å) and three longer (2.14 Å) Mn–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There is three shorter (1.96 Å) and three longer (2.01 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn2+, and one Ru5+ atom.
DOI: 10.17188/1207632
title: Materials Data on LiNbO2 by Materials Project

description: LiNbO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with six equivalent LiO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. All Li–O bond lengths are 2.14 Å. Nb3+ is bonded to six equivalent O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.16 Å. O2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°.
DOI: 10.17188/1207633
title: Materials Data on BaLaMgRuO6 by Materials Project

description: BaMgLaRuO6 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. All Mg–O bond lengths are 2.09 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.83 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Mg2+, two equivalent La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Mg2+, one La3+, and one Ru5+ atom.
DOI: 10.17188/1207634
title: Materials Data on Co2CuS4 by Materials Project

description: CuCo2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.25 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–S bond lengths are 2.26 Å. S2- is bonded to three equivalent Co3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SCo3Cu trigonal pyramids.
DOI: 10.17188/1207635
title: Materials Data on BaLaZnRuO6 by Materials Project

description: BaLaZnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.16 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.90 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom.
DOI: 10.17188/1207636
title: Materials Data on NbAg7S6 by Materials Project

description: Ag7NbS6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share an edgeedge with one AgS4 trigonal pyramid. There are a spread of Nb–S bond distances ranging from 2.31–2.37 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share an edgeedge with one NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.77 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.50 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.67 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.66 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.79 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.85 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Ag1+ atoms.
DOI: 10.17188/1207638
title: Materials Data on CaAsAu by Materials Project

description: CaAuAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Au1+ and six equivalent As3- atoms to form a mixture of edge and face-sharing CaAs6Au6 cuboctahedra. All Ca–Au bond lengths are 3.27 Å. All Ca–As bond lengths are 3.27 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent As3- atoms. All Au–As bond lengths are 2.57 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Au1+ atoms.
DOI: 10.17188/1207639
title: Materials Data on Na5P3O10 by Materials Project

description: Na5P3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.79 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 NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.71 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1207640
title: Materials Data on BaLaMgNbO6 by Materials Project

description: BaLaMgNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.89 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.06 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.87–2.89 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MgO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Mg2+, two equivalent La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Mg2+, two equivalent La3+, and one Nb5+ atom.
DOI: 10.17188/1207641
title: Materials Data on Pd16S7 by Materials Project

description: Pd16S7 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two Pd16S7 frameworks. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two S atoms. There are one shorter (2.29 Å) and one longer (2.34 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent S atoms. All Pd–S bond lengths are 2.51 Å. There are two inequivalent S sites. In the first S site, S is bonded to four equivalent Pd atoms to form distorted corner-sharing SPd4 trigonal pyramids. In the second S site, S is bonded to six Pd atoms to form distorted SPd6 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three equivalent SPd6 pentagonal pyramids.
DOI: 10.17188/1207642
title: Materials Data on Sc2MnS4 by Materials Project

description: MnSc2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent ScS6 octahedra. All Sc–S bond lengths are 2.59 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mn–S bond lengths are 2.41 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc3+ and one Mn2+ atom.
DOI: 10.17188/1207643
title: Materials Data on SmSF by Materials Project

description: SmSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. All Sm–S bond lengths are 2.89 Å. All Sm–F bond lengths are 2.51 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Sm3+ atoms. F1- is bonded to four equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing FSm4 tetrahedra.
DOI: 10.17188/1207644
title: Materials Data on Ca3Si2O7 by Materials Project

description: Ca3Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.64 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–3.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Si2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.
DOI: 10.17188/1207645
title: Materials Data on Mg2PN3 by Materials Project

description: Mg2PN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.09–2.65 Å. P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.71 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent P5+ atoms to form distorted corner-sharing NMg2P2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four equivalent Mg2+ and one P5+ atom.
DOI: 10.17188/1207646
title: Materials Data on Cu3PS4 by Materials Project

description: Cu3PS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.09–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra.
DOI: 10.17188/1207647
title: Materials Data on ZrSiS by Materials Project

description: ZrSiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two hydrogen sulfide molecules and one ZrSi sheet oriented in the (0, 0, 1) direction. In the ZrSi sheet, Zr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.82 Å. Si4- is bonded to four equivalent Zr2+ and four equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SiZr4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.51 Å.
DOI: 10.17188/1207648
title: Materials Data on SrLiTa2O6F by Materials Project

description: LiSrTa2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six O2- and two equivalent F1- atoms. All Li–O bond lengths are 2.72 Å. Both Li–F bond lengths are 2.14 Å. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form SrO6F2 hexagonal bipyramids that share edges with two equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. All Sr–O bond lengths are 2.66 Å. Both Sr–F bond lengths are 2.45 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. F1- is bonded to two equivalent Li1+ and two equivalent Sr2+ atoms to form corner-sharing FSr2Li2 tetrahedra.
DOI: 10.17188/1207649
title: Materials Data on Sm(SiNi)2 by Materials Project

description: Sm(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.10 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.32 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1207650
title: Materials Data on CeZn5 by Materials Project

description: CeZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.11 Å) and twelve longer (3.44 Å) Ce–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ce and eight Zn atoms to form a mixture of edge, corner, and face-sharing ZnCe4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.69 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Zn atoms.