cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731575
title: Materials Data on LiCu6OF11 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: 10.17188/1731576
title: Materials Data on UCoC2 by Materials Project

description: UCoC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded to five equivalent C4- atoms to form a mixture of distorted edge and corner-sharing UC5 square pyramids. There are one shorter (2.34 Å) and four longer (2.48 Å) U–C bond lengths. Co2+ is bonded to four equivalent C4- atoms to form CoC4 tetrahedra that share corners with four equivalent CU5C octahedra, corners with four equivalent CoC4 tetrahedra, and edges with four equivalent CoC4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–C bond lengths are 2.08 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to four equivalent Co2+ and one C4- atom. The C–C bond length is 1.47 Å. In the second C4- site, C4- is bonded to five equivalent U6+ and one C4- atom to form CU5C octahedra that share corners with four equivalent CU5C octahedra, corners with four equivalent CoC4 tetrahedra, and edges with eight equivalent CU5C octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1731577
title: Materials Data on Pm2CuAu by Materials Project

description: Pm2AuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cu atoms. All Pm–Au bond lengths are 3.15 Å. All Pm–Cu bond lengths are 3.15 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1731578
title: Materials Data on KCd(PO3)3 by Materials Project

description: KCd(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent CdO6 octahedra. All K–O bond lengths are 2.85 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Cd–O bond lengths are 2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent CdO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1731581
title: Materials Data on BiC8N4Cl7 by Materials Project

description: C4BiN2Cl5(ClCCN)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of four chloromethyl(methylidyne)azanium molecules and two C4BiN2Cl5 ribbons oriented in the (0, 1, 0) direction. In each C4BiN2Cl5 ribbon, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.24 Å. The C–Cl bond length is 1.99 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.27 Å. The C–Cl bond length is 1.95 Å. Bi3+ is bonded in a see-saw-like geometry to four Cl1- atoms. There are two shorter (2.45 Å) and two longer (2.79 Å) Bi–Cl bond lengths. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent C2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one C2+ and one Bi3+ atom.
DOI: 10.17188/1731582
title: Materials Data on YbFeO3 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: 10.17188/1731583
title: Materials Data on Dy3(In2Co)2 by Materials Project

description: Dy3(CoIn2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.70 Å) and one longer (3.15 Å) Dy–Co bond lengths. There are a spread of Dy–In bond distances ranging from 3.02–3.45 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.70 Å) and one longer (3.15 Å) Dy–Co bond lengths. There are a spread of Dy–In bond distances ranging from 3.02–3.46 Å. In the third Dy site, Dy is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.70 Å) and one longer (3.15 Å) Dy–Co bond lengths. There are a spread of Dy–In bond distances ranging from 3.01–3.46 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Dy and three In atoms. There are one shorter (3.23 Å) and two longer (3.24 Å) Co–In bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three Dy and six In atoms. All Co–In bond lengths are 2.75 Å. There are four inequivalent In sites. In the first In site, In is bonded in a trigonal planar geometry to three Dy and six In atoms. There are four shorter (3.34 Å) and two longer (3.35 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to six Dy, three Co, and four In atoms. Both In–In bond lengths are 3.45 Å. In the third In site, In is bonded in a 2-coordinate geometry to six Dy, three Co, and four In atoms. Both In–In bond lengths are 3.45 Å. In the fourth In site, In is bonded in a 2-coordinate geometry to six Dy, three Co, and four In atoms. Both In–In bond lengths are 3.45 Å.
DOI: 10.17188/1731584
title: Materials Data on LiTi2O4 by Materials Project

description: LiTi2O4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–72°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ti–O bond distances ranging from 1.95–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with five OLiTi3 trigonal pyramids, an edgeedge with one OLi2Ti3 trigonal bipyramid, and edges with four OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi2Ti3 trigonal bipyramids, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLiTi3 trigonal pyramids.
DOI: 10.17188/1731585
title: Materials Data on K3I2Br by Materials Project

description: K3I2Br is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent KI3Br3 octahedra and edges with twelve KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.56 Å. In the second K1+ site, K1+ is bonded to three equivalent I1- and three equivalent Br1- atoms to form a mixture of edge and corner-sharing KI3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.58 Å. All K–Br bond lengths are 3.41 Å. I1- is bonded to six K1+ atoms to form IK6 octahedra that share corners with three equivalent IK6 octahedra, corners with three equivalent BrK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent IK6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent IK6 octahedra, edges with six equivalent IK6 octahedra, and edges with six equivalent BrK6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1731586
title: Materials Data on TbSn2 by Materials Project

description: Sn2Tb is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.17–3.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å.
DOI: 10.17188/1731588
title: Materials Data on Ho2Co12Ni5 by Materials Project

description: Ho2Co12Ni5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.94–3.20 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twelve Co and eight Ni atoms. There are six shorter (3.01 Å) and six longer (3.05 Å) Ho–Co bond lengths. There are two shorter (2.80 Å) and six longer (3.12 Å) Ho–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to two Ho, six Co, and four Ni atoms to form distorted CoHo2Co6Ni4 cuboctahedra that share corners with four equivalent NiHo2Co8Ni2 cuboctahedra, corners with twenty CoHo2Co6Ni4 cuboctahedra, edges with two equivalent NiHo2Co8Ni2 cuboctahedra, edges with three CoHo3Co6Ni3 cuboctahedra, faces with four equivalent NiHo2Co8Ni2 cuboctahedra, and faces with seventeen CoHo2Co6Ni4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.30–2.53 Å. There are two shorter (2.38 Å) and two longer (2.67 Å) Co–Ni bond lengths. In the second Co site, Co is bonded to three Ho, six Co, and three Ni atoms to form distorted CoHo3Co6Ni3 cuboctahedra that share corners with five equivalent NiHo2Co8Ni2 cuboctahedra, corners with eighteen CoHo3Co6Ni3 cuboctahedra, edges with three equivalent NiHo2Co8Ni2 cuboctahedra, edges with seven CoHo3Co6Ni3 cuboctahedra, faces with two equivalent NiHo2Co8Ni2 cuboctahedra, and faces with eighteen CoHo2Co6Ni4 cuboctahedra. Both Co–Co bond lengths are 2.36 Å. There are two shorter (2.43 Å) and one longer (2.65 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ho, eight Co, and two equivalent Ni atoms to form NiHo2Co8Ni2 cuboctahedra that share corners with four equivalent NiHo2Co8Ni2 cuboctahedra, corners with eighteen CoHo3Co6Ni3 cuboctahedra, edges with ten CoHo3Co6Ni3 cuboctahedra, faces with six equivalent NiHo2Co8Ni2 cuboctahedra, and faces with twelve CoHo2Co6Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to one Ho, nine Co, and four Ni atoms. The Ni–Ni bond length is 2.42 Å.
DOI: 10.17188/1731589
title: Materials Data on Sr3NiN3 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: 10.17188/1731590
title: Materials Data on Fe3(Ni10B3)2 by Materials Project

description: Fe3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Fe–Ni bond lengths are 2.50 Å. In the second Fe site, Fe is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Fe–Ni bond lengths are 2.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded to one Fe and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiFeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1731591
title: Materials Data on Eu(AlS2)2 by Materials Project

description: EuAl2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.10 Å) and four longer (3.14 Å) Eu–S bond lengths. Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.26–2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Eu2+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded to two equivalent Eu2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SEu2Al2 trigonal pyramids.
DOI: 10.17188/1731593
title: Materials Data on CoPb3 by Materials Project

description: CoPb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Co–Pb bond lengths are 3.20 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted body-centered cubic geometry to four equivalent Co and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.20 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.
DOI: 10.17188/1731594
title: Materials Data on U3Al2Ge3 by Materials Project

description: U3Al2Ge3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to three equivalent Al and five Ge atoms. There are one shorter (3.09 Å) and two longer (3.10 Å) U–Al bond lengths. There are a spread of U–Ge bond distances ranging from 2.93–3.16 Å. In the second U site, U is bonded in a 6-coordinate geometry to four equivalent Al and six Ge atoms. All U–Al bond lengths are 3.14 Å. There are a spread of U–Ge bond distances ranging from 2.76–2.97 Å. Al is bonded in a 3-coordinate geometry to five U and three equivalent Ge atoms. There are two shorter (2.63 Å) and one longer (2.69 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five U and three equivalent Al atoms. In the second Ge site, Ge is bonded to six U atoms to form corner-sharing GeU6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°.
DOI: 10.17188/1731595
title: Materials Data on VAs2Pb2O9 by Materials Project

description: VPb2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of V–O bond distances ranging from 1.71–2.15 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.99 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. All As–O bond lengths are 1.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, two Pb2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, two Pb2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom.
DOI: 10.17188/1731596
title: Materials Data on LiMnVP2(HO5)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: 10.17188/1731597
title: Materials Data on Tb5Mg24 by Materials Project

description: Mg24Tb5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Tb atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.42 Å. There are one shorter (3.25 Å) and one longer (3.69 Å) Mg–Tb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Tb atoms. There are one shorter (2.86 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Tb bond distances ranging from 3.46–3.60 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Tb atoms. All Tb–Tb bond lengths are 3.64 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to fifteen Mg and one Tb atom.
DOI: 10.17188/1731598
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share corners with three SiMg3Si3 octahedra and edges with two equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 23–116°. There are a spread of Mg–Si bond distances ranging from 2.80–2.97 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 2.72–3.04 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.21 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.93 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.37 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share a cornercorner with one MgSi6 octahedra, corners with four equivalent SiMg3Si3 octahedra, and edges with two equivalent SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 62–116°. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with two equivalent MgSi6 octahedra, corners with four equivalent SiMg3Si3 octahedra, and edges with two equivalent SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 23–81°.