cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271403
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 is Ilmenite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two SiO4 tetrahedra, edges with five MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four equivalent MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–O bond lengths are 2.10 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with twelve MgO6 octahedra and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are two shorter (2.24 Å) and four longer (2.26 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are four shorter (2.32 Å) and two longer (2.33 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with six MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are four shorter (2.02 Å) and two longer (2.13 Å) Mg–O bond lengths. 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 six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–55°. 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 corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There is one shorter (1.62 Å) and three longer (1.68 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1271404
title: Materials Data on K2RuN3Cl3O5 by Materials Project

description: K2RuN3O5Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.87 Å) and one longer (3.00 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.29–3.41 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.86–2.98 Å. There are one shorter (3.23 Å) and one longer (3.25 Å) K–Cl bond lengths. Ru4+ is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three Cl1- atoms. The Ru–N bond length is 1.75 Å. There are one shorter (2.34 Å) and two longer (2.44 Å) Ru–Cl bond lengths. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded to three K1+ and one Ru4+ atom to form distorted edge-sharing ClK3Ru tetrahedra.
DOI: 10.17188/1271405
title: Materials Data on H11C4NO10 by Materials Project

description: NH4(CH3O3)2HC2O4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules, four formic acid water molecules, and two HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ 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) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom.
DOI: 10.17188/1271407
title: Materials Data on Ba5B3CNO9 by Materials Project

description: Ba5B3CNO9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3- and seven O2- atoms. Both Ba–N bond lengths are 3.30 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.82 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 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 (1.39 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. All B–O bond lengths are 1.40 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a single-bond geometry to two equivalent Ba2+ and one C2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.
DOI: 10.17188/1271408
title: Materials Data on Na2Sn2C3(O2F)3 by Materials Project

description: Na2Sn2C3(O2F)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and four F1- atoms to form edge-sharing NaOF4 trigonal bipyramids. The Na–O bond length is 2.45 Å. There are a spread of Na–F bond distances ranging from 2.23–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.82 Å. There are a spread of Na–F bond distances ranging from 2.30–2.83 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.25–2.47 Å. The Sn–F bond length is 2.10 Å. In the second Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.27 Å) and one longer (2.51 Å) Sn–O bond lengths. There are one shorter (2.10 Å) and one longer (2.15 Å) Sn–F bond lengths. There are three inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+1.67+ site, C+1.67+ 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) C–O bond length. In the third C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn4+, and one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C+1.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sn4+, and one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn4+, and one C+1.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C+1.67+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Sn4+ atom.
DOI: 10.17188/1271409
title: Materials Data on Ag15P4S16Cl3 by Materials Project

description: Ag15(PS4)4Cl3 is beta beryllia-derived structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to three S2- and one Cl1- atom to form AgS3Cl tetrahedra that share corners with three equivalent PS4 tetrahedra and corners with nine AgS3Cl tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.60 Å. The Ag–Cl bond length is 2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight equivalent AgS3Cl tetrahedra. All Ag–S bond lengths are 2.62 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve AgS3Cl tetrahedra. There are one shorter (2.05 Å) and three longer (2.09 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted SAg3P tetrahedra that share corners with two equivalent ClAg4 tetrahedra and corners with seven equivalent SAg3P tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag1+ and one P5+ atom. Cl1- is bonded to four equivalent Ag1+ atoms to form ClAg4 tetrahedra that share corners with eight equivalent SAg3P tetrahedra.
DOI: 10.17188/1271410
title: Materials Data on Ce2Zr2O7 by Materials Project

description: Ce2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.60 Å) Ce–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1271411
title: Materials Data on K2ZrS4 by Materials Project

description: K2ZrS4 crystallizes in the orthorhombic Pbca 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 nine S1- atoms. There are a spread of K–S bond distances ranging from 3.25–3.75 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of K–S bond distances ranging from 3.11–3.63 Å. Zr2+ is bonded to six S1- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.53–2.61 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 7-coordinate geometry to five K1+, one Zr2+, and one S1- atom. The S–S bond length is 2.11 Å. In the second S1- site, S1- is bonded to three equivalent K1+ and two equivalent Zr2+ atoms to form a mixture of distorted edge and corner-sharing SK3Zr2 trigonal bipyramids. In the third S1- site, S1- is bonded in a 6-coordinate geometry to four K1+, one Zr2+, and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Zr2+ atoms.
DOI: 10.17188/1271412
title: Materials Data on Ta2Te4Br10O by Materials Project

description: Ta2Te4OBr10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Ta2Te4OBr10 cluster. Ta4+ is bonded to one O2- and five Br1- atoms to form distorted corner-sharing TaBr5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–O bond length is 1.90 Å. There are a spread of Ta–Br bond distances ranging from 2.49–2.70 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.19 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.41 Å. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ta4+ and one Te1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ and one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom.
DOI: 10.17188/1271413
title: Materials Data on NaAlSiO4 by Materials Project

description: NaAlSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four AlO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.42 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. 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 two equivalent NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1271414
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fourth 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 1.61–1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271415
title: Materials Data on CrF3 by Materials Project

description: CrF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 36°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a bent 150 degrees geometry to two equivalent Cr3+ atoms.
DOI: 10.17188/1271416
title: Materials Data on Ca2Zr(SiO3)4 by Materials Project

description: Ca2ZrSi4O12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form CaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.14 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 CaO8 hexagonal bipyramid, a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr4+, 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 2-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms.