cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750623
title: Materials Data on Ba2La2Ni(WO6)2 by Materials Project

description: Ba2La2Ni(WO6)2 crystallizes in the trigonal R-3m 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 2.84–3.19 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.86 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent NiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There is three shorter (1.89 Å) and three longer (2.01 Å) W–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. All Ni–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent La3+, one W6+, and one Ni2+ atom.
DOI: 10.17188/1750624
title: Materials Data on TeO3 by Materials Project

description: TeO3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two TeO3 sheets oriented in the (0, 0, 1) direction. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. All Te–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms.
DOI: 10.17188/1750625
title: Materials Data on LiY2Ga by Materials Project

description: LiY2Ga 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 Y atoms. All Li–Y bond lengths are 3.13 Å. Y is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Y–Ga bond lengths are 3.13 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1750627
title: Materials Data on SmSi2Ni9 by Materials Project

description: SmNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Sm, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.61 Å. All Ni–Si bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to two equivalent Sm, eight Ni, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing NiSm2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.58 Å. There are one shorter (2.33 Å) and one longer (2.37 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.
DOI: 10.17188/1750628
title: Materials Data on GePb2(SeO3)4 by Materials Project

description: Pb2Ge(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.08 Å. Ge4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 1.91–1.96 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+, one Ge4+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one Se4+ atom.
DOI: 10.17188/1750629
title: Materials Data on La2ZnIn by Materials Project

description: La2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2ZnIn ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Zn and one In atom. The La–Zn bond length is 2.74 Å. The La–In bond length is 2.93 Å. Zn is bonded in a linear geometry to two equivalent La atoms. In is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1750630
title: Materials Data on Pm2Mg by Materials Project

description: MgPm2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Pm atoms. There are a spread of Mg–Pm bond distances ranging from 3.33–3.40 Å. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Pm atoms. There are two shorter (3.71 Å) and two longer (3.73 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pm atoms. There are four shorter (3.47 Å) and two longer (3.80 Å) Pm–Pm bond lengths.
DOI: 10.17188/1750631
title: Materials Data on K2P4PtClO11 by Materials Project

description: K2PtP4O11Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.75–3.27 Å. The K–Cl bond length is 3.57 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. The K–Cl bond length is 3.43 Å. Pt2+ is bonded in a single-bond geometry to one Cl1- atom. The Pt–Cl bond length is 2.24 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.70 Å. In the second P+4.75+ site, P+4.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.69 Å. In the third P+4.75+ site, P+4.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.58 Å) P–O bond length. In the fourth P+4.75+ site, P+4.75+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P+4.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P+4.75+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+4.75+ atom. Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Pt2+ atom.
DOI: 10.17188/1750633
title: Materials Data on Li(TaS2)2 by Materials Project

description: Li(TaS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li(TaS2)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.56 Å. Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent LiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Ta+3.50+ atoms to form a mixture of distorted corner and edge-sharing SLi3Ta3 pentagonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.50+ atoms.
DOI: 10.17188/1750634
title: Materials Data on Li4Mn3Nb5O16 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: 10.17188/1750635
title: Materials Data on BaTbCuBO5 by Materials Project

description: BaTbCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.27 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Tb–O bond lengths. Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two Tb3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Tb3+, and two equivalent Cu2+ atoms.
DOI: 10.6084/m9.figshare.13708754
title: Sociality and epidermal glands in lizards from Investment in chemical signalling glands facilitates the evolution of sociality in lizards

description: Data on lizard sociality and occurrence of epidermal glands of the 911 species included in this study.
DOI: 10.6084/m9.figshare.13708754.v1
title: Sociality and epidermal glands in lizards from Investment in chemical signalling glands facilitates the evolution of sociality in lizards

description: Data on lizard sociality and occurrence of epidermal glands of the 911 species included in this study.
DOI: 10.17188/1750636
title: Materials Data on Mn2Sb2O7 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: 10.17188/1750637
title: Materials Data on LiV2P4(HO8)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: 10.17188/1750638
title: Materials Data on Rb2Ag2Sn(PSe3)3 by Materials Project

description: Rb2Ag2Sn(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.59–3.82 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.93 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.69 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–2.72 Å. Sn4+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.84 Å. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) P–Se bond lengths. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.26 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one P3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Sn4+, and one P3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Ag+1.50+, and one P3+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag+1.50+, and one P3+ atom. In the sixth Se2- site, Se2- is bonded to two equivalent Rb1+, one Ag+1.50+, and one P3+ atom to form distorted edge-sharing SeRb2AgP trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Ag+1.50+, and one P3+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one P3+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ag+1.50+, and one P3+ atom.
DOI: 10.17188/1750640
title: Materials Data on Ce2Te7Br2O17 by Materials Project

description: Ce2Te7O17Br2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ce4+ is bonded to eight O2- atoms to form distorted edge-sharing CeO8 hexagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.16–2.59 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.30 Å. There are one shorter (3.37 Å) and one longer (3.52 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.13 Å) Te–O bond lengths. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.26 Å. There are one shorter (3.41 Å) and one longer (3.47 Å) Te–Br bond lengths. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–2.45 Å. The Te–Br bond length is 3.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. Br1- is bonded in a 5-coordinate geometry to five Te4+ atoms.
DOI: 10.17188/1750641
title: Materials Data on U3NF13 by Materials Project

description: U3NF13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.41 Å. In the second U+5.33+ site, U+5.33+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.18–2.49 Å. N3- is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of N–F bond distances ranging from 2.73–3.02 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U+5.33+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent U+5.33+ and one N3- atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U+5.33+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two U+5.33+ and one N3- atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two U+5.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two U+5.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U+5.33+ and two equivalent N3- atoms. In the eighth F1- site, F1- is bonded in a distorted linear geometry to two equivalent U+5.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three U+5.33+ atoms.
DOI: 10.17188/1750642
title: Materials Data on Li5FeP3O11 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: 10.17188/1750643
title: Materials Data on Hf3ScSi4 by Materials Project

description: ScHf3Si4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.94 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.91 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.70–2.91 Å. In the third Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.93 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to one Sc, six Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms.
DOI: 10.17188/1750644
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.06 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.88 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.81 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.83 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.10 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.55 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. The Si–Si bond length is 2.39 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to seven Mg atoms to form distorted face-sharing SiMg7 pentagonal bipyramids. In the seventh Si site, Si is bonded in a 5-coordinate geometry to three Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.