cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654991
title: Materials Data on LiNiPO4 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: 10.17188/1654992
title: Materials Data on LiMnF4 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: 10.17188/1654993
title: Materials Data on NiGeN2 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: 10.17188/1654994
title: Materials Data on Ta2MoW by Materials Project

description: Ta2WMo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Mo atoms. All Ta–W bond lengths are 2.81 Å. All Ta–Mo bond lengths are 2.81 Å. W is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Mo is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1654995
title: Materials Data on Dy(SiPt)2 by Materials Project

description: Dy(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.20 Å) and four longer (3.27 Å) Dy–Pt bond lengths. There are four shorter (3.19 Å) and four longer (3.21 Å) Dy–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Dy and four equivalent Si atoms to form distorted PtDy4Si4 tetrahedra that share corners with twelve equivalent SiDy4Pt4 tetrahedra, edges with two equivalent SiDy4Pt4 tetrahedra, edges with four equivalent PtDy4Si4 tetrahedra, and faces with four equivalent PtDy4Si4 tetrahedra. All Pt–Si bond lengths are 2.48 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Dy and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Dy and four equivalent Pt atoms to form distorted SiDy4Pt4 tetrahedra that share corners with twelve equivalent PtDy4Si4 tetrahedra, edges with two equivalent PtDy4Si4 tetrahedra, edges with four equivalent SiDy4Pt4 tetrahedra, and faces with four equivalent SiDy4Pt4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy and five Pt atoms.
DOI: 10.17188/1654996
title: Materials Data on TiAl2V by Materials Project

description: TiVAl2 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Al atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent TiTi4Al8 cuboctahedra, corners with eight equivalent VAl8V4 cuboctahedra, edges with eight equivalent VAl8V4 cuboctahedra, edges with sixteen equivalent AlTi4Al4V4 cuboctahedra, faces with two equivalent VAl8V4 cuboctahedra, faces with eight equivalent TiTi4Al8 cuboctahedra, and faces with eight equivalent AlTi4Al4V4 cuboctahedra. All Ti–Ti bond lengths are 2.76 Å. All Ti–Al bond lengths are 2.86 Å. V is bonded to four equivalent V and eight equivalent Al atoms to form VAl8V4 cuboctahedra that share corners with four equivalent VAl8V4 cuboctahedra, corners with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Al4V4 cuboctahedra, faces with two equivalent TiTi4Al8 cuboctahedra, faces with eight equivalent VAl8V4 cuboctahedra, and faces with eight equivalent AlTi4Al4V4 cuboctahedra. All V–V bond lengths are 2.76 Å. All V–Al bond lengths are 2.74 Å. Al is bonded to four equivalent Ti, four equivalent V, and four equivalent Al atoms to form AlTi4Al4V4 cuboctahedra that share corners with twelve equivalent AlTi4Al4V4 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent VAl8V4 cuboctahedra, edges with eight equivalent AlTi4Al4V4 cuboctahedra, faces with four equivalent TiTi4Al8 cuboctahedra, faces with four equivalent VAl8V4 cuboctahedra, and faces with ten equivalent AlTi4Al4V4 cuboctahedra. All Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1654997
title: Materials Data on Co2P2O7 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: 10.17188/1654998
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.74–2.98 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.12 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.15 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.09 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Si bond distances ranging from 2.73–2.99 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.19 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.45 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1654999
title: Materials Data on Y(NiB)2 by Materials Project

description: Y(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Y–B bond distances ranging from 2.70–2.90 Å. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.07 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Y3+, four equivalent Ni+1.50+, and one B3- atom. The B–B bond length is 1.75 Å.
DOI: 10.17188/1655000
title: Materials Data on Eu2(SbPd)3 by Materials Project

description: Eu2(PdSb)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Eu2(PdSb)3 ribbon oriented in the (0, 0, 1) direction. Eu is bonded in a linear geometry to one Pd and one Sb atom. The Eu–Pd bond length is 2.48 Å. The Eu–Sb bond length is 3.09 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two equivalent Sb atoms. Both Pd–Sb bond lengths are 2.44 Å. In the second Pd site, Pd is bonded in a linear geometry to one Eu and one Sb atom. The Pd–Sb bond length is 2.59 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a linear geometry to one Eu and one Pd atom. In the second Sb site, Sb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1655001
title: Materials Data on ReC3O4F by Materials Project

description: (ReF)2(CO)6O2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules; twenty-four formaldehyde molecules; and two ReF clusters. In each ReF cluster, Re5+ is bonded in a 6-coordinate geometry to three equivalent F1- atoms. There are a spread of Re–F bond distances ranging from 2.24–2.27 Å. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Re5+ atoms.
DOI: 10.17188/1655002
title: Materials Data on Ti2CuOs by Materials Project

description: Ti2OsCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2OsCu ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Os and one Cu atom. The Ti–Os bond length is 2.17 Å. The Ti–Cu bond length is 2.59 Å. Os is bonded in a linear geometry to two equivalent Ti atoms. Cu is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1655003
title: Materials Data on Na3V3Cr2O12 by Materials Project

description: Na3V3Cr2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.60 Å) Na–O bond lengths. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All V–O bond lengths are 1.75 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Cr–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one Cr3+ atom.
DOI: 10.17188/1655005
title: Materials Data on Nd2CdAg by Materials Project

description: Nd2AgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Cd atoms. All Nd–Ag bond lengths are 3.30 Å. All Nd–Cd bond lengths are 3.30 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1655006
title: Materials Data on CaBPd3 by Materials Project

description: CaPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Pd atoms to form CaPd12 cuboctahedra that share corners with twelve equivalent CaPd12 cuboctahedra, faces with six equivalent CaPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Ca–Pd bond lengths are 3.05 Å. Pd is bonded to four equivalent Ca and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing PdCa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.15 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent CaPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655008
title: Materials Data on DyLuCd2 by Materials Project

description: LuDyCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Lu–Cd bond lengths are 3.22 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Dy–Cd bond lengths are 3.22 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.
DOI: 10.17188/1655009
title: Materials Data on YCu(WO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655010
title: Materials Data on Rb2LiAuCl6 by Materials Project

description: Rb2LiAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.61 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.58 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.53 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Li1+, and one Au3+ atom.
DOI: 10.17188/1655011
title: Materials Data on Sr8Co6Cl4O15 by Materials Project

description: Sr8Co6O15Cl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.59 Å. There are a spread of Sr–Cl bond distances ranging from 2.99–3.34 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- and one Cl1- atom to form corner-sharing CoClO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. The Co–Cl bond length is 3.02 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There is three shorter (1.86 Å) and two longer (1.95 Å) Co–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a distorted octahedral geometry to four Sr2+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Co3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Co3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Co3+ atoms. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co3+ atom.
DOI: 10.17188/1655012
title: Materials Data on Ta2ReRh by Materials Project

description: Ta2ReRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReRh ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Rh atom. The Ta–Re bond length is 2.29 Å. The Ta–Rh bond length is 2.34 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Rh is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1655014
title: Materials Data on LiV(SiO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655015
title: Materials Data on Li5(NiO2)8 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: 10.17188/1655016
title: Materials Data on LiSc2Tl by Materials Project

description: LiSc2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSc2Tl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Sc atoms. Both Li–Sc bond lengths are 3.22 Å. Sc is bonded in a linear geometry to one Li and one Tl atom. The Sc–Tl bond length is 2.92 Å. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1655017
title: Materials Data on LiMn2O3F 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: 10.17188/1655018
title: Materials Data on FePO6 by Materials Project

description: FePO4O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one FePO4 framework. In the FePO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a linear geometry to one Fe and one P atom. In the third O site, O is bonded in a linear geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1655019
title: Materials Data on Ca3Y by Materials Project

description: Ca3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Y atoms to form CaCa8Y4 cuboctahedra that share corners with twelve equivalent CaCa8Y4 cuboctahedra, edges with eight equivalent YCa12 cuboctahedra, edges with sixteen CaCa8Y4 cuboctahedra, faces with four equivalent YCa12 cuboctahedra, and faces with fourteen CaCa8Y4 cuboctahedra. There are four shorter (3.81 Å) and four longer (3.84 Å) Ca–Ca bond lengths. All Ca–Y bond lengths are 3.84 Å. In the second Ca site, Ca is bonded to eight equivalent Ca and four equivalent Y atoms to form CaCa8Y4 cuboctahedra that share corners with four equivalent CaCa8Y4 cuboctahedra, corners with eight equivalent YCa12 cuboctahedra, edges with twenty-four CaCa8Y4 cuboctahedra, faces with six equivalent YCa12 cuboctahedra, and faces with twelve CaCa8Y4 cuboctahedra. All Ca–Y bond lengths are 3.81 Å. Y is bonded to twelve Ca atoms to form YCa12 cuboctahedra that share corners with four equivalent YCa12 cuboctahedra, corners with eight equivalent CaCa8Y4 cuboctahedra, edges with eight equivalent YCa12 cuboctahedra, edges with sixteen equivalent CaCa8Y4 cuboctahedra, faces with four equivalent YCa12 cuboctahedra, and faces with fourteen CaCa8Y4 cuboctahedra.
DOI: 10.17188/1655020
title: Materials Data on Ba2LaMn2O7 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: 10.17188/1655021
title: Materials Data on CeSi5 by Materials Project

description: CeSi5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to fourteen Si+0.80- atoms. There are a spread of Ce–Si bond distances ranging from 3.02–3.28 Å. There are two inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to three equivalent Ce4+ and five Si+0.80- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.74 Å. In the second Si+0.80- site, Si+0.80- is bonded in a distorted q6 geometry to two equivalent Ce4+ and eight equivalent Si+0.80- atoms.
DOI: 10.17188/1655022
title: Materials Data on CaSi3SnO11 by Materials Project

description: CaSnSi3O11 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Sn, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Sn, and one Si atom. In the third O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.