cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685921
title: Materials Data on Nb2PdS5 by Materials Project

description: Nb2PdS5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NbS7 pentagonal bipyramids and edges with two equivalent NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.49 Å. In the second Nb4+ site, Nb4+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share edges with two equivalent NbS7 pentagonal bipyramids, edges with two equivalent NbS6 pentagonal pyramids, and faces with two equivalent NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.75 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. In the second Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.47 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb4+ and two equivalent Pd2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Pd2+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Pd2+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.
DOI: 10.17188/1685922
title: Materials Data on Mn2VIn by Materials Project

description: Mn2VIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight equivalent Mn atoms. All V–Mn bond lengths are 2.71 Å. Mn is bonded in a body-centered cubic geometry to four equivalent V and four equivalent In atoms. All Mn–In bond lengths are 2.71 Å. In is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.
DOI: 10.17188/1685923
title: Materials Data on PmHoZn2 by Materials Project

description: HoPmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ho–Zn bond lengths are 3.12 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.12 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pm atoms.
DOI: 10.17188/1685924
title: Materials Data on Sr4Mn2Cu3(SO)4 by Materials Project

description: Sr4Mn2Cu3(SO)4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four O2- atoms. There are two shorter (3.10 Å) and two longer (3.12 Å) Sr–S bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–2.69 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and four O2- atoms. Both Mn–S bond lengths are 2.96 Å. There are two shorter (2.01 Å) and two longer (2.03 Å) Mn–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.39 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Mn2+, and three Cu+1.33+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1685925
title: Materials Data on SrU2S5 by Materials Project

description: SrU2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.56 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.75–2.98 Å. In the second U4+ site, U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.67–2.85 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four U4+ atoms to form distorted SU4 trigonal pyramids that share corners with four equivalent SSr2U3 square pyramids, corners with two equivalent SSr2U3 trigonal bipyramids, corners with two equivalent SU4 trigonal pyramids, an edgeedge with one SSr2U3 square pyramid, edges with two equivalent SSr2U3 trigonal bipyramids, and an edgeedge with one SU4 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three U4+ atoms to form distorted SSr2U3 square pyramids that share corners with four equivalent SSr2U3 trigonal bipyramids, corners with four equivalent SU4 trigonal pyramids, edges with two equivalent SSr2U3 square pyramids, an edgeedge with one SSr2U3 trigonal bipyramid, an edgeedge with one SU4 trigonal pyramid, and a faceface with one SSr2U3 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three U4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three U4+ atoms to form distorted SSr2U3 trigonal bipyramids that share corners with four equivalent SSr2U3 square pyramids, corners with four equivalent SSr2U3 trigonal bipyramids, corners with two equivalent SU4 trigonal pyramids, an edgeedge with one SSr2U3 square pyramid, edges with two equivalent SU4 trigonal pyramids, and a faceface with one SSr2U3 square pyramid. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and two equivalent U4+ atoms.
DOI: 10.17188/1685927
title: Materials Data on Na2LiVPO6 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: 10.17188/1685928
title: Materials Data on K2Ba7(Si2O5)8 by Materials Project

description: K2Ba7Si16O40 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.37 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.72 Å) and four longer (2.99 Å) Ba–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Ba2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Ba2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1685929
title: Materials Data on U2Te2O by Materials Project

description: U2Te2O crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one U2Te2O cluster. U3+ is bonded in a distorted single-bond geometry to one Te2- and one O2- atom. The U–Te bond length is 3.04 Å. The U–O bond length is 2.05 Å. Te2- is bonded in a distorted single-bond geometry to one U3+ atom. O2- is bonded in a linear geometry to two equivalent U3+ atoms.
DOI: 10.17188/1685930
title: Materials Data on YCrO2 by Materials Project

description: YCrO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded to six equivalent O atoms to form edge-sharing YO6 octahedra. There are four shorter (2.36 Å) and two longer (2.40 Å) Y–O bond lengths. Cr is bonded in a square co-planar geometry to four equivalent O atoms. All Cr–O bond lengths are 2.12 Å. O is bonded to three equivalent Y and two equivalent Cr atoms to form a mixture of distorted edge and corner-sharing OY3Cr2 trigonal bipyramids.
DOI: 10.17188/1685932
title: Materials Data on Ir3(NCl)10 by Materials Project

description: IrCl6(IrN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four IrN3Cl2 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.29–2.33 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In each IrN3Cl2 cluster, Ir4+ is bonded in a tetrahedral geometry to three N+0.20- and one Cl1- atom. There is two shorter (1.73 Å) and one longer (2.01 Å) Ir–N bond length. The Ir–Cl bond length is 2.28 Å. There are two inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1685934
title: Materials Data on SrCa4(FeO2)5 by Materials Project

description: SrCa4(FeO2)5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.59 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Fe2+ atoms to form OCa4Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1685935
title: Materials Data on Cs2U(PtSe2)3 by Materials Project

description: Cs2Pt3USe6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.58 Å) and four longer (3.59 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.26 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.86 Å) and two longer (2.89 Å) U–Se bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Pt–Se bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U6+, and two Pt+1.33+ atoms. In the second Se2- site, Se2- is bonded to three Cs1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 28–82°.
DOI: 10.17188/1685936
title: Materials Data on Li2VF6 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: 10.17188/1685937
title: Materials Data on LiFePO4 by Materials Project

description: LiFePO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.63 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.41 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.62 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom.
DOI: 10.17188/1685938
title: Materials Data on Hf3Ta by Materials Project

description: Hf3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Ta atoms to form HfHf8Ta4 cuboctahedra that share corners with twelve equivalent HfHf8Ta4 cuboctahedra, edges with eight equivalent TaHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ta4 cuboctahedra, faces with four equivalent TaHf12 cuboctahedra, and faces with fourteen equivalent HfHf8Ta4 cuboctahedra. All Hf–Hf bond lengths are 3.12 Å. All Hf–Ta bond lengths are 3.12 Å. Ta is bonded to twelve equivalent Hf atoms to form TaHf12 cuboctahedra that share corners with twelve equivalent TaHf12 cuboctahedra, edges with twenty-four equivalent HfHf8Ta4 cuboctahedra, faces with six equivalent TaHf12 cuboctahedra, and faces with twelve equivalent HfHf8Ta4 cuboctahedra.
DOI: 10.17188/1685939
title: Materials Data on SrAl2O4 by Materials Project

description: SrAl2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.99 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1685940
title: Materials Data on Sr2Li7CuN4 by Materials Project

description: Li7Sr2CuN4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.13 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.10 Å) and one longer (2.16 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. All Li–N bond lengths are 2.16 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.11 Å) and one longer (2.14 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. In the sixth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.88 Å. In the seventh Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.63 Å) and two longer (2.69 Å) Sr–N bond lengths. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.87 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing NSr2Li5 pentagonal bipyramids. In the second N3- site, N3- is bonded to three Li1+, two equivalent Sr2+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NSr2Li3Cu2 pentagonal bipyramids. In the third N3- site, N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with six NSr2Li3Cu2 pentagonal bipyramids and edges with four NSr2Li5 pentagonal bipyramids. In the fourth N3- site, N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with six NSr2Li5 pentagonal bipyramids and edges with four NSr2Li3Cu2 pentagonal bipyramids.