cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674281
title: Materials Data on KNaPH8O7 by Materials Project

description: KNaPH8O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of K–H bond distances ranging from 2.85–2.92 Å. There are a spread of K–O bond distances ranging from 2.76–3.00 Å. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.51 Å. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one P4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1674282
title: Materials Data on Li2Fe2NiO6 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: 10.17188/1674283
title: Materials Data on Gd2(WO4)3 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: 10.17188/1674284
title: Materials Data on ErTh by Materials Project

description: ThEr is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Er atoms to form ThEr6Th6 cuboctahedra that share corners with twelve ThEr6Th6 cuboctahedra, edges with twelve ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with twelve ErEr6Th6 cuboctahedra. All Th–Th bond lengths are 3.54 Å. All Th–Er bond lengths are 3.53 Å. In the second Th site, Th is bonded to ten equivalent Th and six Er atoms to form ThEr6Th10 cuboctahedra that share corners with ten ErEr6Th6 cuboctahedra, corners with twelve ThEr6Th6 cuboctahedra, edges with eight ErEr6Th6 cuboctahedra, edges with sixteen ThEr6Th6 cuboctahedra, faces with sixteen equivalent ThEr6Th10 cuboctahedra, and faces with eighteen ErEr6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.54–7.08 Å. All Th–Er bond lengths are 3.53 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with twelve ErEr6Th6 cuboctahedra, edges with twelve equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with twelve equivalent ThEr6Th6 cuboctahedra. All Er–Er bond lengths are 3.54 Å. In the second Er site, Er is bonded to six Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with five equivalent ThEr6Th10 cuboctahedra, corners with twelve ErEr6Th6 cuboctahedra, edges with ten ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with fifteen ThEr6Th6 cuboctahedra. All Er–Th bond lengths are 3.53 Å. All Er–Er bond lengths are 3.54 Å. In the third Er site, Er is bonded to six Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with five equivalent ThEr6Th10 cuboctahedra, corners with twelve ErEr6Th6 cuboctahedra, edges with ten ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with fifteen ThEr6Th6 cuboctahedra. All Er–Er bond lengths are 3.54 Å.
DOI: 10.17188/1674285
title: Materials Data on LiMn2O4 by Materials Project

description: LiMn2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with eight MnO6 octahedra. There is two shorter (1.96 Å) and four longer (1.97 Å) Li–O bond length. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mn–O bond distances ranging from 1.91–2.22 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mn–O bond distances ranging from 1.91–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.50+ atoms to form a mixture of corner and edge-sharing OLiMn4 square pyramids. In the second O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Li1+ and two Mn+3.50+ atoms.
DOI: 10.17188/1674286
title: Materials Data on VP2O7 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: 10.17188/1674287
title: Materials Data on LiH12AuC4(SO3)4 by Materials Project

description: LiAuC4H12(SO3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom.
DOI: 10.17188/1674288
title: Materials Data on In by Materials Project

description: In is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent In sites. In the first In site, In is bonded to twelve In atoms to form a mixture of face, edge, and corner-sharing InIn12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.43 Å) In–In bond lengths. In the second In site, In is bonded to twelve In atoms to form a mixture of face, edge, and corner-sharing InIn12 cuboctahedra. There are a spread of In–In bond distances ranging from 3.33–3.43 Å. In the third In site, In is bonded to twelve In atoms to form a mixture of face, edge, and corner-sharing InIn12 cuboctahedra. All In–In bond lengths are 3.33 Å. In the fourth In site, In is bonded to twelve In atoms to form a mixture of face, edge, and corner-sharing InIn12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.43 Å) In–In bond lengths. In the fifth In site, In is bonded to twelve In atoms to form a mixture of face, edge, and corner-sharing InIn12 cuboctahedra. There are six shorter (3.33 Å) and three longer (3.39 Å) In–In bond lengths. In the sixth In site, In is bonded to sixteen In atoms to form a mixture of face, edge, and corner-sharing InIn16 cuboctahedra. There are a spread of In–In bond distances ranging from 3.33–6.67 Å. In the seventh In site, In is bonded to twelve In atoms to form a mixture of face, edge, and corner-sharing InIn12 cuboctahedra. There are six shorter (3.33 Å) and three longer (3.39 Å) In–In bond lengths. In the eighth In site, In is bonded to twelve In atoms to form a mixture of face, edge, and corner-sharing InIn12 cuboctahedra. There are six shorter (3.33 Å) and three longer (3.43 Å) In–In bond lengths.
DOI: 10.17188/1674289
title: Materials Data on YGaAg2 by Materials Project

description: YAg2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAg2Ga ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Ag atoms. Both Y–Ag bond lengths are 2.99 Å. Ag is bonded in a linear geometry to one Y and one Ga atom. The Ag–Ga bond length is 2.62 Å. Ga is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1674290
title: Materials Data on Na3Be3B3P6O25 by Materials Project

description: (NaBeB(PO4)2)6O2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four water molecules and one NaBeB(PO4)2 framework. In the NaBeB(PO4)2 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.68 Å) and three longer (2.70 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three equivalent BeO4 tetrahedra, corners with three equivalent BO4 tetrahedra, and corners with six PO4 tetrahedra. There are three shorter (2.84 Å) and three longer (2.94 Å) Na–O bond lengths. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three equivalent BeO4 tetrahedra, corners with three equivalent BO4 tetrahedra, and corners with six PO4 tetrahedra. There are three shorter (2.86 Å) and three longer (2.93 Å) Na–O bond lengths. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Be–O bond distances ranging from 1.59–1.64 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.46 Å) and two longer (1.48 Å) B–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NaO6 octahedra, corners with two equivalent BeO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NaO6 octahedra, corners with two equivalent BeO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Be, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Be, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Be, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Be, and one P atom.
DOI: 10.6084/m9.figshare.13671048
title: Additional file 3 of Toothbrush microbiomes feature a meeting ground for human oral and environmental microbiota

description: Additional file 2: Table S1. Frequency and relative abundance of microbial species detected in toothbrush metagenomes. Conserved taxa (i.e., at least 50% of samples) are in bold font.
DOI: 10.6084/m9.figshare.13671048.v1
title: Additional file 3 of Toothbrush microbiomes feature a meeting ground for human oral and environmental microbiota

description: Additional file 2: Table S1. Frequency and relative abundance of microbial species detected in toothbrush metagenomes. Conserved taxa (i.e., at least 50% of samples) are in bold font.
DOI: 10.6084/m9.figshare.13671051
title: Additional file 4 of Toothbrush microbiomes feature a meeting ground for human oral and environmental microbiota

description: Additional file 3: Table S2. Metagenome-assembled genomes with &gt; 75% completeness and
DOI: 10.6084/m9.figshare.13671051.v1
title: Additional file 4 of Toothbrush microbiomes feature a meeting ground for human oral and environmental microbiota

description: Additional file 3: Table S2. Metagenome-assembled genomes with &gt; 75% completeness and
DOI: 10.17188/1674291
title: Materials Data on MgIr by Materials Project

description: MgIr is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. There are two shorter (2.70 Å) and six longer (2.71 Å) Mg–Ir bond lengths. Ir is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.6084/m9.figshare.13671060
title: Additional file 7 of Toothbrush microbiomes feature a meeting ground for human oral and environmental microbiota

description: Additional file 6: Table S3. ARG protein families detected on toothbrushes and in the subset of HMP-II oral samples. Drug class and mechanism of resistance are in accordance with the Comprehensive Antibiotic Resistance Database [24]. Sample detection frequency, RPKM mean and standard error, and GLM p and q values are listed. ARGs enriched (q &lt; 0.05) in toothbrush or oral samples are indicated in blue and green font, respectively.
DOI: 10.6084/m9.figshare.13671063
title: Additional file 8 of Toothbrush microbiomes feature a meeting ground for human oral and environmental microbiota

description: Additional file 7: Table S4. Accession numbers and available metadata for the oral metagenomes used in the resistome analysis, which correspond to the subset in Figure 3a.
DOI: 10.6084/m9.figshare.13671063.v1
title: Additional file 8 of Toothbrush microbiomes feature a meeting ground for human oral and environmental microbiota

description: Additional file 7: Table S4. Accession numbers and available metadata for the oral metagenomes used in the resistome analysis, which correspond to the subset in Figure 3a.
DOI: 10.17188/1674293
title: Materials Data on Co3Ni by Materials Project

description: Co3Ni is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent NiCo6Ni6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent NiCo6Ni6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.50 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Co and three equivalent Ni atoms to form CoCo9Ni3 cuboctahedra that share corners with eighteen equivalent CoCo9Ni3 cuboctahedra, edges with six equivalent NiCo6Ni6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent NiCo6Ni6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.50 Å. All Co–Ni bond lengths are 2.51 Å. Ni is bonded to six equivalent Co and six equivalent Ni atoms to form NiCo6Ni6 cuboctahedra that share corners with six equivalent NiCo6Ni6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent NiCo6Ni6 cuboctahedra, edges with twelve equivalent CoCo9Ni3 cuboctahedra, faces with six equivalent NiCo6Ni6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.
DOI: 10.6084/m9.figshare.13671060.v1
title: Additional file 7 of Toothbrush microbiomes feature a meeting ground for human oral and environmental microbiota

description: Additional file 6: Table S3. ARG protein families detected on toothbrushes and in the subset of HMP-II oral samples. Drug class and mechanism of resistance are in accordance with the Comprehensive Antibiotic Resistance Database [24]. Sample detection frequency, RPKM mean and standard error, and GLM p and q values are listed. ARGs enriched (q &lt; 0.05) in toothbrush or oral samples are indicated in blue and green font, respectively.
DOI: 10.17188/1674294
title: Materials Data on LaNiO2 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: 10.17188/1674295
title: Materials Data on Li2Ni3SbO8 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: 10.17188/1674296
title: Materials Data on Cu7S4N by Materials Project

description: Cu7NS4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the third Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.53 Å. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.87 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.87 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.57 Å. N3- is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of N–S bond distances ranging from 3.24–3.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.57+ and two equivalent N3- atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to seven Cu+1.57+ and two equivalent N3- atoms.
DOI: 10.17188/1674297
title: Materials Data on AsN(OF3)2 by Materials Project

description: NO2AsF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1674299
title: Materials Data on Ca2(ZnSn2)3 by Materials Project

description: Ca2Zn3Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to six Zn and eight Sn atoms. There are four shorter (3.43 Å) and two longer (3.49 Å) Ca–Zn bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.29–3.51 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to six Zn and eight Sn atoms. There are two shorter (3.50 Å) and four longer (3.58 Å) Ca–Zn bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.29–3.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four Ca and four Sn atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are one shorter (2.66 Å) and four longer (2.75 Å) Zn–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to two Ca, one Zn, and three equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–2.96 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four Ca and five Zn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Ca and four equivalent Zn atoms.