cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757347
title: Materials Data on MgTi2O5 by Materials Project

description: MgTi2O5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.27 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 tetrahedra that share corners with two equivalent OMgTi3 tetrahedra, corners with two OMg2Ti2 trigonal pyramids, and edges with four OMg2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Ti4+ atoms to form distorted OMg2Ti2 trigonal pyramids that share a cornercorner with one OMgTi3 tetrahedra, corners with three OMg2Ti2 trigonal pyramids, edges with two equivalent OMgTi3 tetrahedra, and edges with two equivalent OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share a cornercorner with one OMgTi3 tetrahedra, corners with three OMg2Ti2 trigonal pyramids, edges with two equivalent OMgTi3 tetrahedra, and edges with two equivalent OMg2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti4+ atoms.
DOI: 10.17188/1757348
title: Materials Data on MgZn5 by Materials Project

description: MgZn5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with eighteen ZnMg2Zn10 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnMg2Zn10 cuboctahedra. Both Mg–Mg bond lengths are 2.87 Å. There are a spread of Mg–Zn bond distances ranging from 2.80–2.88 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with six equivalent MgMg2Zn10 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.90 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with two equivalent MgMg2Zn10 cuboctahedra, edges with sixteen ZnMg2Zn10 cuboctahedra, faces with five equivalent MgMg2Zn10 cuboctahedra, and faces with fifteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–2.87 Å. In the third Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.74–2.87 Å. In the fourth Zn site, Zn is bonded to one Mg and eleven Zn atoms to form distorted ZnMgZn11 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are two shorter (2.79 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.87 Å.
DOI: 10.17188/1757349
title: Materials Data on N2O by Materials Project

description: N2O is Cinnabar structured and crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of three nitrogen molecules and three water molecules.
DOI: 10.17188/1757351
title: Materials Data on Pr2MnP2O by Materials Project

description: Pr2MnP2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Pr2MnP2O ribbon oriented in the (0, 0, 1) direction. Pr3+ is bonded in a linear geometry to one P3- and one O2- atom. The Pr–P bond length is 2.57 Å. The Pr–O bond length is 2.22 Å. Mn2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Mn–P bond lengths are 2.35 Å. P3- is bonded in a linear geometry to one Pr3+ and one Mn2+ atom. O2- is bonded in a linear geometry to two equivalent Pr3+ atoms.
DOI: 10.17188/1757352
title: Materials Data on KNiH9(CO5)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: 10.17188/1757353
title: Materials Data on Pr2(Sn2Au)3 by Materials Project

description: Pr2Au3Sn6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Au and eight Sn atoms to form a mixture of face and corner-sharing PrSn8Au4 cuboctahedra. All Pr–Au bond lengths are 3.37 Å. There are four shorter (3.31 Å) and four longer (3.37 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Au and eight Sn atoms. There are four shorter (3.52 Å) and four longer (3.59 Å) Pr–Au bond lengths. There are four shorter (3.47 Å) and four longer (3.77 Å) Pr–Sn bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.75 Å) and two longer (2.90 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.63 Å) and four longer (2.80 Å) Au–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted water-like geometry to two equivalent Pr, two equivalent Au, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.24 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Au atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Au atoms.
DOI: 10.17188/1757354
title: Materials Data on UGa3Ni by Materials Project

description: UNiGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to four equivalent Ni and twelve Ga atoms. All U–Ni bond lengths are 3.27 Å. There are a spread of U–Ga bond distances ranging from 3.07–3.31 Å. Ni is bonded in a 5-coordinate geometry to four equivalent U and five Ga atoms. There are one shorter (2.29 Å) and four longer (2.38 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent U, one Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent U, two equivalent Ni, and two equivalent Ga atoms.
DOI: 10.17188/1757355
title: Materials Data on Cs2CuBiCl6 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: 10.17188/1757356
title: Materials Data on WO5 by Materials Project

description: WO5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two water molecules and one WO4 sheet oriented in the (0, 1, 0) direction. In the WO4 sheet, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom.
DOI: 10.17188/1757357
title: Materials Data on K2Cd3Se4 by Materials Project

description: K2Cd3Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with ten CdSe4 tetrahedra, edges with six KSe6 octahedra, and edges with four CdSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.35–3.57 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with twelve CdSe4 tetrahedra, edges with six KSe6 octahedra, and edges with three CdSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.47–3.58 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six KSe6 octahedra, corners with four equivalent CdSe4 tetrahedra, edges with three KSe6 octahedra, and edges with two equivalent CdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–95°. There are a spread of Cd–Se bond distances ranging from 2.64–2.79 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with eight KSe6 octahedra, corners with four CdSe4 tetrahedra, edges with two KSe6 octahedra, and edges with two CdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–95°. There are a spread of Cd–Se bond distances ranging from 2.65–2.81 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms. In the third Se2- site, Se2- is bonded to three K1+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing SeK3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1757358
title: Materials Data on BOs3 by Materials Project

description: Os3B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Os1- is bonded to eight equivalent Os1- and four equivalent B3+ atoms to form distorted OsB4Os8 cuboctahedra that share corners with four equivalent BOs12 cuboctahedra, corners with fourteen equivalent OsB4Os8 cuboctahedra, edges with six equivalent BOs12 cuboctahedra, edges with twelve equivalent OsB4Os8 cuboctahedra, faces with four equivalent BOs12 cuboctahedra, and faces with sixteen equivalent OsB4Os8 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.59–2.87 Å. There are two shorter (2.51 Å) and two longer (2.73 Å) Os–B bond lengths. B3+ is bonded to twelve equivalent Os1- atoms to form BOs12 cuboctahedra that share corners with six equivalent BOs12 cuboctahedra, corners with twelve equivalent OsB4Os8 cuboctahedra, edges with eighteen equivalent OsB4Os8 cuboctahedra, faces with eight equivalent BOs12 cuboctahedra, and faces with twelve equivalent OsB4Os8 cuboctahedra.
DOI: 10.17188/1757359
title: Materials Data on Li3MnCr3O8 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: 10.17188/1757360
title: Materials Data on Li4Mn3Co3(SbO8)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: 10.17188/1757361
title: Materials Data on UFeB4 by Materials Project

description: UFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.57–2.69 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.20–2.28 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.77 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.74 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Fe3+, and three B+1.50- atoms.
DOI: 10.17188/1757362
title: Materials Data on Rh(CO)3 by Materials Project

description: Rh(CO)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and sixteen rhodium molecules.
DOI: 10.17188/1757365
title: Materials Data on KMgN 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: 10.6084/m9.figshare.13710166
title: CRMS Stations

description: CRMS stations within study sites.<br>
DOI: 10.6084/m9.figshare.13710166.v1
title: CRMS Stations

description: CRMS stations within study sites.<br>
DOI: 10.17188/1757366
title: Materials Data on Ca3AsP by Materials Project

description: Ca3AsP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ca3As framework. In the Ca3As framework, Ca2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ca–As bond lengths are 2.71 Å. As3- is bonded to six equivalent Ca2+ atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1757367
title: Materials Data on Ca3CoRhO6 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: 10.17188/1757369
title: Materials Data on Sr12Fe8O27 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: 10.17188/1757370
title: Materials Data on MgSn2 by Materials Project

description: MgSn2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgSn2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.15–3.38 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1757371
title: Materials Data on Pr5Fe2Sb by Materials Project

description: Pr5Fe2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Fe and two equivalent Sb atoms to form distorted PrFe4Sb2 octahedra that share corners with six equivalent PrFe4Sb2 octahedra, corners with sixteen equivalent PrFe3Sb2 trigonal bipyramids, and faces with eight equivalent PrFe3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–62°. All Pr–Fe bond lengths are 3.28 Å. Both Pr–Sb bond lengths are 3.53 Å. In the second Pr site, Pr is bonded to three equivalent Fe and two equivalent Sb atoms to form distorted PrFe3Sb2 trigonal bipyramids that share corners with four equivalent PrFe4Sb2 octahedra, corners with twelve equivalent PrFe3Sb2 trigonal bipyramids, edges with seven equivalent PrFe3Sb2 trigonal bipyramids, faces with two equivalent PrFe4Sb2 octahedra, and a faceface with one PrFe3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.93 Å) and one longer (3.27 Å) Pr–Fe bond lengths. Both Pr–Sb bond lengths are 3.36 Å. Fe is bonded in a 9-coordinate geometry to eight Pr and one Fe atom. The Fe–Fe bond length is 2.24 Å. Sb is bonded in a 10-coordinate geometry to ten Pr atoms.
DOI: 10.17188/1757372
title: Materials Data on Bi4Te3N2 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: 10.17188/1757373
title: Materials Data on Mg5Ti by Materials Project

description: Mg5Ti crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. Both Mg–Ti bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are three shorter (3.11 Å) and two longer (3.20 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg9Ti3 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg9Ti3 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. Both Mg–Ti bond lengths are 3.18 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, and faces with twenty MgMg10Ti2 cuboctahedra.
DOI: 10.17188/1757374
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.09 Å. In the second Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form distorted edge-sharing MgSi6 pentagonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.77–2.90 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form distorted edge-sharing MgSi6 pentagonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.62 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.