cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672280
title: Materials Data on Sr7Y6OF30 by Materials Project

description: Sr7Y6F30O crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.55 Å) and three longer (2.57 Å) Sr–F bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The Y–O bond length is 2.24 Å. There are a spread of Y–F bond distances ranging from 2.27–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.32 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent Y3+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Sr2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FSr2Y2 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Sr2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FSr2Y2 tetrahedra. In the third F1- site, F1- is bonded to three Sr2+ and one Y3+ atom to form FSr3Y tetrahedra that share corners with ten FSr2Y2 tetrahedra and edges with five FSr3Y tetrahedra. In the fourth F1- site, F1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of edge and corner-sharing FSr3Y tetrahedra. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Y3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of edge and corner-sharing FSr3Y tetrahedra. In the tenth F1- site, F1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FSr3Y tetrahedra.
DOI: 10.17188/1672281
title: Materials Data on Li5Fe5O12 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: 10.17188/1672282
title: Materials Data on U(MoO5)12 by Materials Project

description: U(MoO4)12(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexaoxane molecules, six trioxirane molecules, and three U(MoO4)12 clusters. In each U(MoO4)12 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.40 Å) and six longer (2.51 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.32 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo and one O atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms.
DOI: 10.17188/1672283
title: Materials Data on Na2Mo3O13 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: 10.17188/1672284
title: Materials Data on Lu(Mg4Al3)4 by Materials Project

description: Lu(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.38 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Lu, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. The Mg–Lu bond length is 3.60 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Lu, and twelve Al atoms. The Mg–Lu bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.26 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Lu, and five Al atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Lu bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.34 Å. Lu is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.20 Å) and three longer (3.21 Å) Lu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Lu, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Lu, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) Al–Al bond lengths.
DOI: 10.17188/1672285
title: Materials Data on LuCuTe2 by Materials Project

description: LuCuTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Te2- atoms to form LuTe6 octahedra that share corners with twelve equivalent CuTe6 octahedra, edges with six equivalent LuTe6 octahedra, and faces with two equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Lu–Te bond lengths are 3.03 Å. Cu1+ is bonded to six equivalent Te2- atoms to form CuTe6 octahedra that share corners with twelve equivalent LuTe6 octahedra, edges with six equivalent CuTe6 octahedra, and faces with two equivalent LuTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–Te bond lengths are 2.87 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1672286
title: Materials Data on Cs2YbCl5 by Materials Project

description: Cs2YbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.68–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.82 Å. Yb3+ is bonded to six Cl1- atoms to form corner-sharing YbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Cl bond distances ranging from 2.67–2.71 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded to four Cs1+ and one Yb3+ atom to form distorted corner-sharing ClCs4Yb square pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Yb3+ atoms.
DOI: 10.17188/1672287
title: Materials Data on CuCl2 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: 10.17188/1672288
title: Materials Data on TiCuAu2 by Materials Project

description: TiAu2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiAu2Cu ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Au atoms. Both Ti–Au bond lengths are 2.52 Å. Au is bonded in a linear geometry to one Ti and one Cu atom. The Au–Cu bond length is 2.48 Å. Cu is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1672289
title: Materials Data on Ba3Co2(NO2)12 by Materials Project

description: (Ba(NO2)4)3(Co)2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional and consists of four cobalt molecules and two Ba(NO2)4 frameworks. In each Ba(NO2)4 framework, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.79 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N3+ atom.
DOI: 10.17188/1672290
title: Materials Data on Ce4Zn3Sb8 by Materials Project

description: Ce4Zn3Sb8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.28 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of Ce–Sb bond distances ranging from 3.26–3.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.85 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.74 Å. There are four inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Zn2+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Zn2+ atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.16 Å. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms.
DOI: 10.17188/1672291
title: Materials Data on MgSi2NiO6 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: 10.17188/1672292
title: Materials Data on Li3Mo(PO4)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: 10.17188/1672293
title: Materials Data on Li2Cu3(Se2O7)2 by Materials Project

description: Li2Cu3(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.07 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent SeO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.41 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.80 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one Se5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one Se5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se5+ atom.
DOI: 10.17188/1672295
title: Materials Data on Na2ZnFeF7 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: 10.17188/1672296
title: Materials Data on LiFeS2 by Materials Project

description: LiFeS2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–S bond lengths are 2.57 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Fe–S bond lengths are 2.31 Å. S2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672297
title: Materials Data on YBiTe3 by Materials Project

description: YBiTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three YBiTe3 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.02 Å) and three longer (3.20 Å) Y–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent YTe6 octahedra, edges with three equivalent YTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.06 Å) and three longer (3.36 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Y3+ and three equivalent Bi3+ atoms to form distorted edge-sharing TeY3Bi3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1672298
title: Materials Data on BeCo2P by Materials Project

description: BeCo2P crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeCo2P ribbons oriented in the (0, 1, 0) direction. Be is bonded in a linear geometry to two equivalent Co atoms. Both Be–Co bond lengths are 2.22 Å. Co is bonded in a linear geometry to one Be and one P atom. The Co–P bond length is 2.06 Å. P is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1672299
title: Materials Data on Ti3Al5 by Materials Project

description: Al5Ti3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, 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 AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTi6Al6 cuboctahedra, faces with eight TiTi4Al8 cuboctahedra, and faces with ten AlTi6Al6 cuboctahedra. All Ti–Ti bond lengths are 2.77 Å. All Ti–Al bond lengths are 2.85 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with twelve TiAl12 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi6Al6 cuboctahedra, faces with six TiAl12 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.88 Å) Ti–Al bond lengths. In the third Ti site, Ti is bonded to four equivalent Ti and eight equivalent Al atoms to form TiTi4Al8 cuboctahedra that share corners with twelve TiAl12 cuboctahedra, edges with twenty-four AlTi6Al6 cuboctahedra, faces with eight equivalent AlTi6Al6 cuboctahedra, and faces with ten TiTi4Al8 cuboctahedra. All Ti–Al bond lengths are 2.85 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent AlTi6Al6 cuboctahedra, edges with twelve TiTi4Al8 cuboctahedra, edges with twelve AlTi6Al6 cuboctahedra, faces with six TiTi4Al8 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi6Al6 cuboctahedra, faces with six TiTi4Al8 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra.
DOI: 10.17188/1672300
title: Materials Data on In2AsSe by Materials Project

description: In2AsSe is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. In+2.50+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.74 Å. Both In–Se bond lengths are 2.82 Å. As3- is bonded to four equivalent In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn4 tetrahedra. Se2- is bonded to four equivalent In+2.50+ atoms to form SeIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight equivalent AsIn4 tetrahedra.
DOI: 10.17188/1672301
title: Materials Data on Na5Zr2Si6ClO20 by Materials Project

description: Na5Zr2Si6O20Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. The Na–Cl bond length is 2.99 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent O and two equivalent Cl atoms. All Na–O bond lengths are 2.32 Å. Both Na–Cl bond lengths are 3.33 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.11–2.13 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 ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. Cl is bonded to six Na atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672302
title: Materials Data on Sr(MgIn)2 by Materials Project

description: Sr(MgIn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent In atoms. All Sr–In bond lengths are 3.62 Å. Mg is bonded to four equivalent In atoms to form a mixture of corner and edge-sharing MgIn4 tetrahedra. All Mg–In bond lengths are 2.97 Å. In is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Mg, and one In atom. The In–In bond length is 2.87 Å.
DOI: 10.17188/1672303
title: Materials Data on AlS2NO20 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