cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280069
title: Materials Data on CaSi2(BO4)2 by Materials Project

description: CaB2Si2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.54 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom.
DOI: 10.17188/1280070
title: Materials Data on Ce(In2Pd)2 by Materials Project

description: CePd2In4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.25 Å) and two longer (3.36 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.25–3.69 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.74–3.06 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.72–2.80 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms. In the second In site, In is bonded in a 4-coordinate geometry to one Ce and four Pd atoms. In the third In site, In is bonded in a 4-coordinate geometry to three equivalent Ce and four Pd atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms.
DOI: 10.17188/1280071
title: Materials Data on ZnSiO3 by Materials Project

description: ZnSiO3 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.38 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one Si4+ atom.
DOI: 10.17188/1280072
title: Materials Data on ZnSiO3 (SG:15) 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: 10.17188/1280074
title: Materials Data on Cs2SnBr6 by Materials Project

description: Cs2SnBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent SnBr6 octahedra. All Cs–Br bond lengths are 3.98 Å. Sn4+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Sn–Br bond lengths are 2.66 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sn4+ atom.
DOI: 10.17188/1280075
title: Materials Data on Bi2PbS4 by Materials Project

description: PbBi2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.77–3.22 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.68–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pb2+ and four Bi3+ atoms to form SBi4Pb2 octahedra that share corners with three equivalent SBi3Pb trigonal pyramids, edges with four equivalent SBi4Pb2 octahedra, and edges with three equivalent SBi3Pb trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with three equivalent SBi4Pb2 octahedra, corners with two equivalent SBi3Pb trigonal pyramids, and edges with three equivalent SBi4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 4–40°.
DOI: 10.17188/1280076
title: Materials Data on Tb2Sb5 by Materials Project

description: Tb2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.14–3.34 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.19–3.89 Å. In the third Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.20–3.36 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.12–3.36 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Tb3+ and three Sb+1.20- atoms. There are one shorter (2.89 Å) and two longer (3.03 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Sb+1.20- atoms. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Tb3+ and three Sb+1.20- atoms. There are two shorter (2.95 Å) and one longer (3.45 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Tb3+ and four Sb+1.20- atoms. There are two shorter (2.99 Å) and two longer (3.20 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. There are two shorter (2.99 Å) and two longer (3.08 Å) Sb–Sb bond lengths. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.21 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded to six Tb3+ atoms to form distorted face-sharing SbTb6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to one Tb3+ and six Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.46 Å.
DOI: 10.17188/1280077
title: Materials Data on Nd(Fe2B)6 by Materials Project

description: NdFe12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to eighteen Fe and six equivalent B atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are six shorter (3.11 Å) and twelve longer (3.28 Å) Nd–Fe bond lengths. All Nd–B bond lengths are 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd and four equivalent B atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to one Nd and three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.19 Å) Fe–B bond lengths. B is bonded in a 7-coordinate geometry to one Nd and seven Fe atoms.
DOI: 10.17188/1280078
title: Materials Data on K2V8O21 by Materials Project

description: K2V8O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.01 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.42 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.25 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom.
DOI: 10.17188/1280079
title: Materials Data on KAuC2(SN)2 by Materials Project

description: KAuC2(NS)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.86–2.92 Å. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.37 Å. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Au1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Au1+ and one C4+ atom.
DOI: 10.17188/1280080
title: Materials Data on RbAuC2(SN)2 by Materials Project

description: RbAuC2(NS)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.12 Å. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.36 Å. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Au1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Au1+ and one C4+ atom.
DOI: 10.17188/1280082
title: Materials Data on BaCu13 by Materials Project

description: Cu13Ba crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to twenty-four equivalent Cu atoms. All Ba–Cu bond lengths are 3.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve equivalent Cu atoms to form a mixture of face and corner-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to two equivalent Ba and ten Cu atoms to form distorted CuBa2Cu10 cuboctahedra that share corners with twenty-eight CuCu12 cuboctahedra, edges with eight equivalent CuBa2Cu10 cuboctahedra, and faces with twenty-five CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.69 Å.
DOI: 10.17188/1280083
title: Materials Data on NdInPd by Materials Project

description: NdPdIn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.96–2.98 Å. There are a spread of Nd–In bond distances ranging from 3.33–3.39 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are one shorter (2.96 Å) and three longer (2.98 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.34–3.40 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Nd–Pd bond lengths. There are a spread of Nd–In bond distances ranging from 3.33–3.39 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Nd and three In atoms. There are a spread of Pd–In bond distances ranging from 3.12–3.15 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Nd and six In atoms. There are a spread of Pd–In bond distances ranging from 3.13–3.21 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three Nd and six In atoms. There are a spread of Pd–In bond distances ranging from 3.16–3.20 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms. In the second In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms. In the third In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms.
DOI: 10.17188/1280084
title: Materials Data on Sr11Al4In3 by Materials Project

description: Sr11In3Al4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Al atoms. All Sr–In bond lengths are 3.60 Å. All Sr–Al bond lengths are 3.44 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent In, and two equivalent Al atoms. The Sr–Sr bond length is 4.17 Å. Both Sr–In bond lengths are 3.57 Å. Both Sr–Al bond lengths are 3.49 Å. In the third Sr site, Sr is bonded in a distorted octahedral geometry to six equivalent In atoms. All Sr–In bond lengths are 3.84 Å. In the fourth Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In is bonded in a 9-coordinate geometry to nine Sr atoms. Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1280085
title: Materials Data on LaFe12O19 (SG:63) 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: 10.17188/1280086
title: Materials Data on Ba6Ga2Co11O26 (SG:164) 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: 10.17188/1280087
title: Materials Data on V2Cu3Pb(ClO4)2 by Materials Project

description: V2Cu3Pb(O4Cl)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.75 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.86 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to two equivalent O2- and one Cl1- atom. Both Cu–O bond lengths are 1.90 Å. The Cu–Cl bond length is 2.23 Å. Pb2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.66 Å. All Pb–Cl bond lengths are 3.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Cu2+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1280088
title: Materials Data on Ni3(BiS)2 by Materials Project

description: Ni3Bi2S2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four equivalent Bi and two equivalent S atoms. There are two shorter (2.74 Å) and two longer (2.90 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. Bi is bonded in a 7-coordinate geometry to six equivalent Ni and one S atom. The Bi–S bond length is 3.26 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Bi atom.
DOI: 10.17188/1280089
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, edges with three SiO5 trigonal bipyramids, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mg–O bond distances ranging from 1.93–2.33 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, edges with three SiO5 trigonal bipyramids, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mg–O bond distances ranging from 1.92–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with three SiO5 trigonal bipyramids, edges with three MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Si–O bond distances ranging from 1.71–1.83 Å. In the second Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with three SiO5 trigonal bipyramids, edges with three MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Si–O bond distances ranging from 1.71–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms.