cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270622
title: Materials Data on LiNb3(Bi2O7)2 by Materials Project

description: LiNb3(Bi2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Nb5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom.
DOI: 10.17188/1270623
title: Materials Data on NaY(SeO3)2 by Materials Project

description: NaY(SeO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.60 Å. Y3+ is bonded to seven O2- atoms to form distorted corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.58 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Y3+, and one Se4+ atom to form distorted corner-sharing ONa2YSe tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Y3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Y3+, and one Se4+ atom.
DOI: 10.17188/1270648
title: Materials Data on NbTl(BO3)2 by Materials Project

description: NbTl(BO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Nb–O bond distances ranging from 1.81–2.28 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+, one Tl1+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Tl1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, two equivalent Tl1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Tl1+, and one B3+ atom.
DOI: 10.17188/1270649
title: Materials Data on K3Nd(AsS4)2 by Materials Project

description: K3Nd(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.61 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. There are two shorter (3.18 Å) and two longer (3.34 Å) K–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.14 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.16 Å) and three longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one As5+ atom. In the second S2- site, S2- is bonded to four K1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing SK4As square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd3+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Nd3+, and one As5+ atom.
DOI: 10.17188/1270650
title: Materials Data on K2Hg2SCl4O3 by Materials Project

description: K2Hg2SO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. There are two shorter (2.88 Å) and two longer (2.99 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.31–3.62 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.62–3.35 Å. There are a spread of K–Cl bond distances ranging from 3.28–3.78 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 2.48–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Hg–Cl bond distances ranging from 2.37–3.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one K1+ and four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to one K1+ and four Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClKHg4 square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four K1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and two Hg2+ atoms.
DOI: 10.17188/1270651
title: Materials Data on KP(OF)2 by Materials Project

description: KP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. There are one shorter (2.87 Å) and one longer (3.18 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.60 Å. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom.
DOI: 10.17188/1270652
title: Materials Data on CsBC3NO2F9 by Materials Project

description: CsBC3NO2F9 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four O2- and nine F1- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.58 Å. There are a spread of Cs–F bond distances ranging from 3.19–3.60 Å. B3+ is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.61 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) C–F bond length. N3- is bonded in a trigonal planar geometry to one B3+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom.
DOI: 10.17188/1270653
title: Materials Data on SnP2(Cl5O)2 by Materials Project

description: SnP2(OCl5)2 is Magnesium structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four SnP2(OCl5)2 clusters. Sn4+ is bonded to two O2- and four Cl1- atoms to form SnCl4O2 octahedra that share corners with two PCl3O tetrahedra. There are one shorter (2.36 Å) and one longer (2.37 Å) Sn–O bond lengths. There are three shorter (2.38 Å) and one longer (2.40 Å) Sn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 35°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.99 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 28°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17632/p4wxpp7fp4.1
title: MI Sanchez Aniorte Publications

description: Laser processing from Photovoltaics, semiconductor, microelectronics devices to driven proton acceleration. In this repository, there are some experimental studies demonstrating the effectiveness of the laser in a wide variety of applications
DOI: 10.17188/1270654
title: Materials Data on NaI3O8 by Materials Project

description: NaO8I3 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.75 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.68 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.85–2.81 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two I5+ atoms. There are one shorter (1.97 Å) and one longer (2.07 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1270655
title: Materials Data on Ba3Y(BO2)9 by Materials Project

description: YBa3B9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.93 Å) Ba–O bond lengths. Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1270656
title: Materials Data on KNa2AuO2 by Materials Project

description: KNa2AuO2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.85 Å. Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are one shorter (2.28 Å) and two longer (2.34 Å) Na–O bond lengths. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. O2- is bonded to two equivalent K1+, three equivalent Na1+, and one Au1+ atom to form a mixture of distorted corner and edge-sharing OK2Na3Au octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1270657
title: Materials Data on Na2Pd(SeO4)2 by Materials Project

description: Na2Pd(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.83 Å. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Pd4+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pd4+, and one Se5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se5+ atom.
DOI: 10.17188/1270658
title: Materials Data on Li2Hg(PO3)4 by Materials Project

description: Li2Hg(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.16–2.60 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1270660
title: Materials Data on SrVF5 (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: 10.17188/1270661
title: Materials Data on Ca2MgSi2O7 by Materials Project

description: Ca2MgSi2O7 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.64 Å. Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.93–1.99 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 a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one Si4+ atom.