cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746205
title: Materials Data on Ba(SO2)4 by Materials Project

description: BaS3O8S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one BaS3O8 framework. In the BaS3O8 framework, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. There are three inequivalent S+3.50+ sites. In the first S+3.50+ site, S+3.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.49 Å. In the second S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+3.50+ atom.
DOI: 10.17188/1746206
title: Materials Data on La2Pd(OF)2 by Materials Project

description: La2Pd(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All La–O bond lengths are 2.64 Å. All La–F bond lengths are 2.62 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.11 Å. O2- is bonded to four equivalent La2+ and two equivalent Pd2+ atoms to form distorted OLa4Pd2 octahedra that share corners with two equivalent OLa4Pd2 octahedra, corners with twelve equivalent FLa4 tetrahedra, edges with two equivalent OLa4Pd2 octahedra, edges with two equivalent FLa4 tetrahedra, and faces with four equivalent OLa4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent La2+ atoms to form FLa4 tetrahedra that share corners with twelve equivalent OLa4Pd2 octahedra, corners with four equivalent FLa4 tetrahedra, edges with two equivalent OLa4Pd2 octahedra, and edges with four equivalent FLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–69°.
DOI: 10.17188/1746207
title: Materials Data on Na4Ni(PO4)6 by Materials Project

description: Na4Ni(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ni–O bond distances ranging from 1.78–2.09 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na and one Ni atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1746208
title: Materials Data on Na3CoAsCO7 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: 10.17188/1746209
title: Materials Data on Rb3YbCl6 by Materials Project

description: Rb3YbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.43–3.88 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.66 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.67 Å) and two longer (2.71 Å) Yb–Cl bond lengths. In the second Yb3+ site, Yb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.71 Å) and two longer (2.73 Å) Yb–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Yb3+ atom to form distorted face-sharing ClRb4Yb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom.
DOI: 10.17188/1746210
title: Materials Data on TmBr2 by Materials Project

description: TmBr2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Tm–Br bond distances ranging from 2.89–3.11 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal planar geometry to three equivalent Tm atoms. In the second Br site, Br is bonded to four equivalent Tm atoms to form a mixture of distorted edge and corner-sharing BrTm4 tetrahedra.
DOI: 10.17188/1746212
title: Materials Data on RbTb(MoO4)2 by Materials Project

description: RbTb(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.40 Å. Tb3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.72 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Tb3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Tb3+, and one Mo6+ atom.
DOI: 10.17188/1746214
title: Materials Data on Cu4Si(GeO4)3 by Materials Project

description: Cu4Si(GeO4)3 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Cu4Si(GeO4)3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.69 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1746215
title: Materials Data on LaY by Materials Project

description: LaY crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to six equivalent La and six equivalent Y atoms to form LaLa6Y6 cuboctahedra that share corners with twelve equivalent LaLa6Y6 cuboctahedra, edges with twelve equivalent LaLa6Y6 cuboctahedra, edges with twelve equivalent YLa6Y6 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with twelve equivalent YLa6Y6 cuboctahedra. All La–La bond lengths are 3.68 Å. All La–Y bond lengths are 3.66 Å. Y is bonded to six equivalent La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with eighteen equivalent YLa6Y6 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve equivalent LaLa6Y6 cuboctahedra, faces with eight equivalent YLa6Y6 cuboctahedra, and faces with twelve equivalent LaLa6Y6 cuboctahedra. All Y–Y bond lengths are 3.68 Å.
DOI: 10.17188/1746217
title: Materials Data on Na6CoO4 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: 10.17188/1746220
title: Materials Data on PrFePO 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: 10.17188/1746223
title: Materials Data on Rb2CuF6 by Materials Project

description: Rb2CuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent F atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent CuF6 octahedra. All Rb–F bond lengths are 3.07 Å. Cu is bonded to six equivalent F atoms to form CuF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All Cu–F bond lengths are 1.86 Å. F is bonded in a single-bond geometry to four equivalent Rb and one Cu atom.
DOI: 10.17188/1746224
title: Materials Data on Nb6Tl3SBr17 by Materials Project

description: Nb6Tl3SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.52–2.60 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.51–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. The Nb–S bond length is 2.29 Å. There are a spread of Nb–Br bond distances ranging from 2.52–2.90 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.14–3.98 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.21–4.10 Å. S2- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb+2.67+ and two Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb+2.67+ and three Tl1+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two Nb+2.67+ and one Tl1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Nb+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ and two Tl1+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1746225
title: Materials Data on Ti3MnCr(PO4)6 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: 10.17188/1746227
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Keatite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is three shorter (1.73 Å) and one longer (1.74 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.75 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1746228
title: Materials Data on LiIn2Ni by Materials Project

description: LiNiIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Li–In bond lengths are 2.78 Å. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Ni–In bond lengths are 2.78 Å. In is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ni atoms.
DOI: 10.17188/1746229
title: Materials Data on NaTlHg2 by Materials Project

description: NaHg2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Na–Hg bond lengths are 3.29 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Tl atoms. All Hg–Tl bond lengths are 3.29 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1746230
title: Materials Data on MgPb2WO6 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: 10.17188/1746231
title: Materials Data on K3Th by Materials Project

description: K3Th is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Th atoms. All K–K bond lengths are 4.15 Å. All K–Th bond lengths are 4.15 Å. In the second K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent K and six equivalent Th atoms. All K–Th bond lengths are 4.79 Å. Th is bonded in a body-centered cubic geometry to fourteen K atoms.
DOI: 10.17188/1746232
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.
DOI: 10.17188/1746234
title: Materials Data on SmBe13 by Materials Project

description: Be13Sm crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.15 Å. In the second Be site, Be is bonded to ten Be and two equivalent Sm atoms to form distorted BeSm2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeSm2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.23–2.32 Å. Both Be–Sm bond lengths are 3.02 Å. Sm is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1746235
title: Materials Data on Pr2MgSi2 by Materials Project

description: MgPr2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.99 Å. Pr3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.08 Å) and four longer (3.15 Å) Pr–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Pr3+, and one Si4- atom. The Si–Si bond length is 2.41 Å.