cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752253
title: Materials Data on Mg2Ir3 by Materials Project

description: Mg2Ir3 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and twelve Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.14 Å. There are a spread of Mg–Ir bond distances ranging from 2.85–3.24 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.95–3.08 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and twelve Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.92–3.09 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.78–2.82 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.81–3.04 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded to seven Mg and five Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg7Ir5 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.58–2.71 Å. In the second Ir site, Ir is bonded to seven Mg and five Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg7Ir5 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.53–2.63 Å. In the third Ir site, Ir is bonded to six Mg and six Ir atoms to form distorted IrMg6Ir6 cuboctahedra that share corners with ten IrMg7Ir5 cuboctahedra, edges with two equivalent IrMg6Ir6 cuboctahedra, and faces with eighteen IrMg7Ir5 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.67 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to six Mg and six Ir atoms to form IrMg6Ir6 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, edges with six equivalent IrMg6Ir6 cuboctahedra, and faces with nineteen IrMg7Ir5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.71 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to six Mg and six Ir atoms to form distorted IrMg6Ir6 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, edges with four equivalent IrMg6Ir6 cuboctahedra, and faces with eighteen IrMg7Ir5 cuboctahedra. Both Ir–Ir bond lengths are 2.68 Å. In the sixth Ir site, Ir is bonded to six Mg and six Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg6Ir6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.79 Å) Ir–Ir bond lengths.
DOI: 10.17188/1752254
title: Materials Data on Y6Nb4Al43 by Materials Project

description: Y6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one Nb, and fifteen Al atoms. The Y–Y bond length is 3.48 Å. The Y–Nb bond length is 3.50 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbY2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Y and ten Al atoms to form distorted NbY2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Nb, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlY3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbY2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Y and nine Al atoms to form AlY3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlY3Al9 cuboctahedra, and faces with three equivalent NbY2Al10 cuboctahedra.
DOI: 10.17188/1752255
title: Materials Data on Fe3NiAs4 by Materials Project

description: Fe3NiAs4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight equivalent FeAs6 octahedra, edges with six FeAs6 octahedra, and faces with two equivalent NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–As bond distances ranging from 2.32–2.52 Å. In the second Fe3+ site, Fe3+ is bonded to six As3- atoms to form FeAs6 octahedra that share corners with twelve FeAs6 octahedra, edges with two equivalent FeAs6 octahedra, edges with four equivalent NiAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–As bond distances ranging from 2.36–2.45 Å. In the third Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with eight equivalent NiAs6 octahedra, edges with six FeAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–As bond distances ranging from 2.27–2.46 Å. Ni3+ is bonded to six As3- atoms to form distorted NiAs6 octahedra that share corners with twelve FeAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four equivalent FeAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ni–As bond distances ranging from 2.34–2.55 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni3+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni3+ atom. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni3+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1752256
title: Materials Data on Bi8Mo3 by Materials Project

description: Mo3Bi8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mo3Bi8 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.93–3.03 Å. In the second Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.86–3.01 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.87–3.46 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and one Bi atom. The Bi–Bi bond length is 3.40 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to four Mo and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.28 Å. In the seventh Bi site, Bi is bonded in a 1-coordinate geometry to three Mo and five Bi atoms. Both Bi–Bi bond lengths are 3.33 Å. In the eighth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms.
DOI: 10.17188/1752257
title: Materials Data on Zr4CuNi by Materials Project

description: Zr4NiCu is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cu atoms. Both Zr–Ni bond lengths are 2.79 Å. Both Zr–Cu bond lengths are 2.79 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Cu atoms. Both Ni–Cu bond lengths are 2.60 Å. Cu is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Ni atoms.
DOI: 10.17188/1752258
title: Materials Data on K2AgAsBr6 by Materials Project

description: K2AgAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All K–Br bond lengths are 3.87 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.80 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.67 Å. Br1- is bonded to four equivalent K1+, one Ag1+, and one As3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4AgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1752259
title: Materials Data on KLi2MnPCO7 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: 10.17188/1752260
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.56–3.59 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.48–3.62 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Sr and six Mg atoms. There are two shorter (3.16 Å) and four longer (3.42 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Sr and six Mg atoms.
DOI: 10.17188/1752261
title: Materials Data on Rb2YInF6 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: 10.17188/1752262
title: Materials Data on Tb4MgNi by Materials Project

description: Tb4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of face and corner-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.28–3.52 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg, ten Tb, and two equivalent Ni atoms. There are a spread of Tb–Tb bond distances ranging from 3.52–3.63 Å. Both Tb–Ni bond lengths are 3.52 Å. In the second Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Tb, and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.80 Å. In the third Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Tb, and three equivalent Ni atoms. All Tb–Ni bond lengths are 2.80 Å. Ni is bonded in a 6-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1752263
title: Materials Data on Li2CrNiO4 by Materials Project

description: Li2CrNiO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.16 Å) and two longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.07 Å) and four longer (2.15 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is two shorter (1.96 Å) and four longer (2.01 Å) Cr–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.02 Å) and two longer (2.09 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cr4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CrNi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cr4+, and one Ni2+ atom to form OLi3Cr2Ni octahedra that share corners with six equivalent OLi3Cr2Ni octahedra and edges with twelve OLi3CrNi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1752264
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa6Mg6 cuboctahedra. There are four shorter (3.62 Å) and two longer (3.69 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.48–3.56 Å. Mg is bonded in a distorted hexagonal planar geometry to six equivalent Ca atoms.
DOI: 10.17188/1752266
title: Materials Data on K8AsO3 by Materials Project

description: K8AsO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to one As2- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing KAsO3 tetrahedra. The K–As bond length is 3.17 Å. All K–O bond lengths are 2.93 Å. As2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1752268
title: Materials Data on Li2Fe2OF4 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: 10.17188/1752269
title: Materials Data on Li3MnV(PO4)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: 10.17188/1752270
title: Materials Data on TaMoW by Materials Project

description: TaWMo crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two TaWMo sheets oriented in the (0, 1, 0) direction. Ta is bonded in a 4-coordinate geometry to two equivalent W and two equivalent Mo atoms. Both Ta–W bond lengths are 2.81 Å. Both Ta–Mo bond lengths are 2.79 Å. W is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Mo atoms. Both W–Mo bond lengths are 2.71 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent W atoms.
DOI: 10.17188/1752271
title: Materials Data on Mg3Bi by Materials Project

description: Mg3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.22 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Bi atoms. All Mg–Bi bond lengths are 3.22 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1752272
title: Materials Data on IrW by Materials Project

description: WIr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Ir atoms to form WIr6W6 cuboctahedra that share corners with eighteen equivalent WIr6W6 cuboctahedra, edges with six equivalent WIr6W6 cuboctahedra, edges with twelve equivalent IrIr6W6 cuboctahedra, faces with eight equivalent WIr6W6 cuboctahedra, and faces with twelve equivalent IrIr6W6 cuboctahedra. All W–W bond lengths are 2.81 Å. All W–Ir bond lengths are 2.77 Å. Ir is bonded to six equivalent W and six equivalent Ir atoms to form IrIr6W6 cuboctahedra that share corners with eighteen equivalent IrIr6W6 cuboctahedra, edges with six equivalent IrIr6W6 cuboctahedra, edges with twelve equivalent WIr6W6 cuboctahedra, faces with eight equivalent IrIr6W6 cuboctahedra, and faces with twelve equivalent WIr6W6 cuboctahedra. All Ir–Ir bond lengths are 2.81 Å.
DOI: 10.17188/1752273
title: Materials Data on Cu4I3Cl by Materials Project

description: Cu4I3Cl is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CuI6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.80 Å) and four longer (2.85 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- and two equivalent Cl1- atoms to form CuI4Cl2 octahedra that share corners with six equivalent CuI4Cl2 octahedra and edges with twelve CuI6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.80 Å) and two longer (2.84 Å) Cu–I bond lengths. Both Cu–Cl bond lengths are 2.78 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing CuI4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Cu–I bond lengths are 2.77 Å. Both Cu–Cl bond lengths are 2.80 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cu1+ atoms to form ICu6 octahedra that share corners with six equivalent ICu6 octahedra, edges with four equivalent ClCu6 octahedra, and edges with eight ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second I1- site, I1- is bonded to six Cu1+ atoms to form ICu6 octahedra that share corners with two equivalent ICu6 octahedra, corners with four equivalent ClCu6 octahedra, edges with two equivalent ClCu6 octahedra, and edges with ten ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent ClCu6 octahedra, corners with four equivalent ICu6 octahedra, edges with two equivalent ClCu6 octahedra, and edges with ten ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1752274
title: Materials Data on BaSr4Cl10 by Materials Project

description: BaSr4Cl10 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are six shorter (3.14 Å) and two longer (3.22 Å) Ba–Cl bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.02–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.05–3.09 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of corner and edge-sharing ClBa3Sr tetrahedra. All Cl–Ba bond lengths are 3.14 Å. The Cl–Sr bond length is 3.05 Å. In the second Cl1- site, Cl1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form ClBaSr3 tetrahedra that share corners with sixteen ClSr4 tetrahedra and edges with six ClBa3Sr tetrahedra. In the third Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form ClBa3Sr tetrahedra that share corners with sixteen ClBaSr3 tetrahedra and edges with six ClBa3Sr tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form ClBa3Sr tetrahedra that share corners with sixteen ClBaSr3 tetrahedra and edges with six ClBa3Sr tetrahedra. The Cl–Sr bond length is 3.05 Å.