cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281347
title: Materials Data on Ti13O22 by Materials Project

description: Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are five inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.38+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.38+ atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids.
DOI: 10.17188/1281348
title: Materials Data on FePH5CO8 by Materials Project

description: (FeCPH4O8)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one FeCPH4O8 framework. In the FeCPH4O8 framework, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.69 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. P5+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.59–1.72 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, one P5+, and one H1+ atom.
DOI: 10.17188/1281349
title: Materials Data on Y2Mn2S2O5 by Materials Project

description: Y2Mn2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.90 Å) and one longer (3.08 Å) Y–S bond lengths. All Y–O bond lengths are 2.35 Å. Mn4+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Mn–S bond length is 2.90 Å. There is one shorter (1.82 Å) and four longer (1.97 Å) Mn–O bond length. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Mn4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1281350
title: Materials Data on Ni9O10 by Materials Project

description: Ni9O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ni+2.22+ sites. In the first Ni+2.22+ site, Ni+2.22+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. In the second Ni+2.22+ site, Ni+2.22+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.03–2.12 Å. In the third Ni+2.22+ site, Ni+2.22+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ni–O bond distances ranging from 2.05–2.11 Å. In the fourth Ni+2.22+ site, Ni+2.22+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.96–2.17 Å. In the fifth Ni+2.22+ site, Ni+2.22+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ni–O bond distances ranging from 2.08–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni+2.22+ atoms to form ONi6 octahedra that share corners with two equivalent ONi6 octahedra, corners with four ONi5 square pyramids, edges with five ONi6 octahedra, and edges with seven ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the second O2- site, O2- is bonded to six Ni+2.22+ atoms to form ONi6 octahedra that share corners with three ONi6 octahedra, corners with three ONi5 square pyramids, edges with four ONi6 octahedra, and edges with eight ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to five Ni+2.22+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi6 octahedra, corners with seven ONi5 square pyramids, edges with six ONi6 octahedra, and edges with two ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the fourth O2- site, O2- is bonded to five Ni+2.22+ atoms to form ONi5 square pyramids that share corners with two ONi6 octahedra, corners with seven ONi5 square pyramids, edges with five ONi6 octahedra, and edges with three ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the fifth O2- site, O2- is bonded to five Ni+2.22+ atoms to form ONi5 square pyramids that share corners with three ONi6 octahedra, corners with six ONi5 square pyramids, edges with four ONi6 octahedra, and edges with four ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°.
DOI: 10.17188/1281351
title: Materials Data on K3HgN5O11 by Materials Project

description: K3HgN5O11 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 in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.92 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.38 Å. Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.50–2.65 Å. There are four inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the third N+3.40+ site, N+3.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the fourth N+3.40+ site, N+3.40+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two K1+, one Hg2+, and one N+3.40+ atom to form distorted edge-sharing OK2HgN tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one N+3.40+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one N+3.40+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+3.40+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one N+3.40+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+3.40+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one N+3.40+ atom.
DOI: 10.17188/1281352
title: Materials Data on YbZn2 by Materials Project

description: YbZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.10–3.31 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Zn atoms. There are three shorter (2.61 Å) and one longer (2.75 Å) Zn–Zn bond lengths.
DOI: 10.17188/1281353
title: Materials Data on BaCuAs2O7 by Materials Project

description: BaCuAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.01 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.67 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.
DOI: 10.17188/1281355
title: Materials Data on EuTlPS4 by Materials Project

description: TlEuPS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.97–3.47 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.50 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Eu2+, two equivalent Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Eu2+, one Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Eu2+, three equivalent Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Eu2+, two equivalent Tl1+, and one P5+ atom.
DOI: 10.17188/1281356
title: Materials Data on K3TiCl6 by Materials Project

description: K3TiCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five Cl1- atoms to form distorted KCl5 square pyramids that share corners with three equivalent TiCl6 octahedra, corners with two equivalent KCl6 pentagonal pyramids, and an edgeedge with one KCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of K–Cl bond distances ranging from 2.92–3.57 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.80 Å. In the third K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share a cornercorner with one TiCl6 octahedra, corners with four equivalent KCl6 pentagonal pyramids, corners with two equivalent KCl5 square pyramids, and an edgeedge with one KCl5 square pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Cl bond distances ranging from 3.14–3.52 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.36 Å) Ti–Cl bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with two equivalent KCl6 pentagonal pyramids and corners with six equivalent KCl5 square pyramids. There are a spread of Ti–Cl bond distances ranging from 2.36–2.50 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three K1+ and one Ti3+ atom. In the fifth Cl1- site, Cl1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing ClK3Ti tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ti3+ atom.
DOI: 10.17188/1281357
title: Materials Data on RhSCl5 by Materials Project

description: RhCl3SCl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve sulfur dichloride molecules and two RhCl3 clusters. In each RhCl3 cluster, there are six inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.36–2.46 Å. In the second Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.36–2.45 Å. In the third Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.46 Å. In the fourth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.35–2.45 Å. In the fifth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the sixth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.35–2.45 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms.
DOI: 10.17188/1281358
title: Materials Data on Mo2H12C4N2O15 (SG:14) 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: 10.17188/1281359
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 four O2- atoms to form MgO4 trigonal pyramids that share a cornercorner with one MgO6 octahedra, a cornercorner with one SiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent MgO4 trigonal pyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Mg–O bond distances ranging from 1.88–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Mg–O bond distances ranging from 1.92–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form distorted SiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, a cornercorner with one MgO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Si–O bond distances ranging from 1.65–2.06 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three equivalent SiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mg2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom.
DOI: 10.17188/1281360
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.21 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom.