cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282522
title: Materials Data on Rb4N4O3 by Materials Project

description: (Rb4(NO)3)2N2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one ammonia molecule and one Rb4(NO)3 ribbon oriented in the (1, 0, 0) direction. In the Rb4(NO)3 ribbon, there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. There are one shorter (2.97 Å) and one longer (3.01 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.04 Å. In the third Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. There are one shorter (2.97 Å) and one longer (3.15 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.16 Å. There are three inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.27 Å. In the second N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.26 Å. In the third N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one N+0.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one N+0.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one N+0.50+ atom.
DOI: 10.17188/1282524
title: Materials Data on Tm2MnS4 (SG:122) 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: 10.17188/1282526
title: Materials Data on Sm2PbSe4 by Materials Project

description: Sm2PbSe4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm3+ is bonded to eight equivalent Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with four equivalent SmSe8 hexagonal bipyramids, corners with four equivalent PbSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, faces with four equivalent SmSe8 hexagonal bipyramids, and faces with four equivalent PbSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.22 Å. Pb2+ is bonded to eight equivalent Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent PbSe8 hexagonal bipyramids, and faces with eight equivalent SmSe8 hexagonal bipyramids. There are four shorter (3.07 Å) and four longer (3.26 Å) Pb–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282527
title: Materials Data on Cu2S by Materials Project

description: Cu2S crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Cu2S sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to one S2- atom. The Cu–S bond length is 2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.64 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to one S2- atom. The Cu–S bond length is 2.26 Å. In the fourth Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.27 Å. In the seventh Cu1+ site, Cu1+ is bonded in a single-bond geometry to one S2- atom. The Cu–S bond length is 2.23 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the ninth Cu1+ site, Cu1+ is bonded in a distorted bent 120 degrees geometry to two equivalent S2- atoms. There are one shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. In the tenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a single-bond geometry to one S2- atom. The Cu–S bond length is 2.25 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.17 Å) and one longer (2.19 Å) Cu–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one S2- atom. In the fourth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms.
DOI: 10.17188/1282528
title: Materials Data on Er2Zr2O7 by Materials Project

description: Er2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.26 Å) and four longer (2.28 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form OEr2Zr2 tetrahedra that share corners with ten OEr2Zr2 tetrahedra and an edgeedge with one OZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form OEr2Zr2 tetrahedra that share corners with ten OEr2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Er3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OErZr3 tetrahedra.
DOI: 10.17188/1282529
title: Materials Data on TlBiF4 by Materials Project

description: TlBiF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.59–3.01 Å. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.53 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Tl1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Tl1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing FTl3Bi tetrahedra. In the third F1- site, F1- is bonded to one Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FTlBi3 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1282530
title: Materials Data on Co(NiS2)2 by Materials Project

description: CoNi2S4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with four equivalent NiS6 octahedra, edges with four equivalent NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–S bond distances ranging from 2.19–2.45 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, edges with two equivalent CoS6 octahedra, edges with two equivalent NiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ni–S bond distances ranging from 2.24–2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Co4+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Co4+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1282532
title: Materials Data on La12Au3I13 by Materials Project

description: La12Au3I13 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to one Au and five I atoms to form a mixture of edge and corner-sharing LaAuI5 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. The La–Au bond length is 3.06 Å. There are a spread of La–I bond distances ranging from 3.11–3.35 Å. In the second La site, La is bonded to two equivalent Au and four I atoms to form a mixture of edge and corner-sharing LaAu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. Both La–Au bond lengths are 3.03 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Au and four I atoms to form LaAu2I4 octahedra that share corners with four equivalent LaAu2I4 octahedra and edges with nine LaAuI5 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. Both La–Au bond lengths are 3.01 Å. There are two shorter (3.35 Å) and two longer (3.42 Å) La–I bond lengths. Au is bonded to six La atoms to form AuLa6 octahedra that share an edgeedge with one ILa6 octahedra and edges with two equivalent AuLa6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the third I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the fourth I site, I is bonded to six equivalent La atoms to form ILa6 octahedra that share edges with three equivalent AuLa6 octahedra.
DOI: 10.17188/1282533
title: Materials Data on Na3N2O9 by Materials Project

description: Na3N2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.22–2.40 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. There are two inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to two O atoms. Both N–O bond lengths are 1.26 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one N atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one N atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one N atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one N, and one O atom. In the eighth O site, O is bonded in a trigonal planar geometry to three Na atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one N atom.
DOI: 10.17188/1282534
title: Materials Data on SrUS2 by Materials Project

description: SrUS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six equivalent S atoms. There are a spread of Sr–S bond distances ranging from 2.93–3.47 Å. U is bonded in a distorted rectangular see-saw-like geometry to four equivalent S atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) U–S bond lengths. S is bonded in a 5-coordinate geometry to three equivalent Sr and two equivalent U atoms.
DOI: 10.17188/1282536
title: Materials Data on Cu2GeTe3 by Materials Project

description: Ge1Cu2Te3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.58 Å) Cu–Te bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.55–2.57 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.64–2.73 Å. In the second Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.64–2.73 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the third Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the fourth Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the fifth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the sixth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra.
DOI: 10.17188/1282538
title: Materials Data on Rb6Pb5Cl16 by Materials Project

description: Rb6Pb5Cl16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.87 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.21–3.50 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.88 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.86 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.94–3.34 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.90–3.24 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Rb1+ and two equivalent Pb2+ atoms to form distorted ClRb3Pb2 trigonal bipyramids that share corners with four equivalent ClRb4Pb trigonal bipyramids and an edgeedge with one ClRb3Pb2 trigonal bipyramid. In the second Cl1- site, Cl1- is bonded to four Rb1+ and one Pb2+ atom to form distorted ClRb4Pb trigonal bipyramids that share corners with four equivalent ClRb3Pb2 trigonal bipyramids and an edgeedge with one ClRb4Pb trigonal bipyramid. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to five Rb1+ and one Pb2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Rb1+ and four Pb2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms.
DOI: 10.17188/1282540
title: Materials Data on Ag3SI by Materials Project

description: Ag3SI crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ag–S bond lengths. Both Ag–I bond lengths are 3.12 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.55 Å. There are one shorter (3.01 Å) and one longer (3.21 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Ag–S bond lengths. Both Ag–I bond lengths are 3.15 Å. S2- is bonded to six Ag1+ atoms to form distorted corner-sharing SAg6 pentagonal pyramids. I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.
DOI: 10.17188/1282541
title: Materials Data on Li19Mn5N9 by Materials Project

description: Li19Mn5N9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to three N atoms. There are a spread of Li–N bond distances ranging from 2.08–2.37 Å. In the second Li site, Li is bonded in a linear geometry to two N atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) Li–N bond length. In the third Li site, Li is bonded in a 2-coordinate geometry to three N atoms. There are a spread of Li–N bond distances ranging from 2.07–2.40 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to three N atoms. There are a spread of Li–N bond distances ranging from 2.02–2.46 Å. In the fifth Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) Li–N bond lengths. In the sixth Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are two shorter (2.03 Å) and one longer (2.07 Å) Li–N bond lengths. In the seventh Li site, Li is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.15 Å) and one longer (2.22 Å) Li–N bond lengths. In the eighth Li site, Li is bonded in a 2-coordinate geometry to three N atoms. There are two shorter (2.07 Å) and one longer (2.38 Å) Li–N bond lengths. In the ninth Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are a spread of Li–N bond distances ranging from 1.99–2.10 Å. In the tenth Li site, Li is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.94 Å) Li–N bond length. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two N atoms. There is one shorter (1.82 Å) and one longer (1.87 Å) Mn–N bond length. In the second Mn site, Mn is bonded in a linear geometry to two N atoms. There is one shorter (1.81 Å) and one longer (1.87 Å) Mn–N bond length. In the third Mn site, Mn is bonded in a linear geometry to two equivalent N atoms. Both Mn–N bond lengths are 1.84 Å. There are five inequivalent N sites. In the first N site, N is bonded to six Li and one Mn atom to form a mixture of distorted edge and corner-sharing NLi6Mn pentagonal bipyramids. In the second N site, N is bonded to six Li and one Mn atom to form a mixture of distorted edge and corner-sharing NLi6Mn pentagonal bipyramids. In the third N site, N is bonded to six Li and one Mn atom to form a mixture of distorted edge and corner-sharing NLi6Mn pentagonal bipyramids. In the fourth N site, N is bonded to five Li and two Mn atoms to form a mixture of distorted edge and corner-sharing NLi5Mn2 pentagonal bipyramids. In the fifth N site, N is bonded to seven Li atoms to form a mixture of edge and corner-sharing NLi7 pentagonal bipyramids.