cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266657
title: Materials Data on PH6CNO3 by Materials Project

description: CH3OP(O)OHNH2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CH3OP(O)OHNH2 ribbons oriented in the (0, 1, 0) direction. C2- is bonded in a distorted tetrahedral geometry to one P5+, one N3-, and two H1+ atoms. The C–P bond length is 1.83 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one NH3C tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. N3- is bonded to one C2- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PCO3 tetrahedra. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1266658
title: Materials Data on Ho3Ge5 by Materials Project

description: Ho3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–3.47 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.46 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms.
DOI: 10.17188/1266660
title: Materials Data on UCu5Sn by Materials Project

description: UCu5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the second U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two equivalent Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the third U site, U is bonded in a 6-coordinate geometry to twelve Cu and six equivalent Sn atoms. There are six shorter (3.01 Å) and six longer (3.32 Å) U–Cu bond lengths. All U–Sn bond lengths are 3.35 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form distorted CuU3Cu9 cuboctahedra that share corners with fifteen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu9 cuboctahedra, and faces with twenty-one CuU3Cu7Sn2 cuboctahedra. There are six shorter (2.53 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three U, seven Cu, and two equivalent Sn atoms to form CuU3Cu7Sn2 cuboctahedra that share corners with seventeen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu7Sn2 cuboctahedra, and faces with fifteen CuU3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.55 Å. Both Cu–Sn bond lengths are 2.80 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent U, three equivalent Cu, and four equivalent Sn atoms. There are one shorter (2.60 Å) and three longer (2.99 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuU3Cu9 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. All Sn–U bond lengths are 3.35 Å. There are a spread of Sn–Cu bond distances ranging from 2.60–2.99 Å.
DOI: 10.17188/1266661
title: Materials Data on Ce4Co2Sn5 by Materials Project

description: Ce4Co2Sn5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to two equivalent Co and eight Sn atoms. Both Ce–Co bond lengths are 3.12 Å. There are a spread of Ce–Sn bond distances ranging from 3.16–3.73 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to two equivalent Co and seven Sn atoms. Both Ce–Co bond lengths are 3.09 Å. There are a spread of Ce–Sn bond distances ranging from 3.20–3.50 Å. Co is bonded in a 9-coordinate geometry to four Ce and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.70 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ce, one Co, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Ce, two equivalent Co, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.19 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to five Ce, three equivalent Co, and two equivalent Sn atoms.
DOI: 10.17188/1266662
title: Materials Data on Tb2Si5Os3 by Materials Project

description: Tb2Os3Si5 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 1-coordinate geometry to four Os+0.67- and nine Si+0.80- atoms. There are two shorter (3.19 Å) and two longer (3.27 Å) Tb–Os bond lengths. There are a spread of Tb–Si bond distances ranging from 2.82–3.18 Å. There are two inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded in a 6-coordinate geometry to two equivalent Tb3+ and six Si+0.80- atoms. There are a spread of Os–Si bond distances ranging from 2.46–2.49 Å. In the second Os+0.67- site, Os+0.67- is bonded in a 12-coordinate geometry to four equivalent Tb3+ and six Si+0.80- atoms. There are four shorter (2.42 Å) and two longer (2.63 Å) Os–Si bond lengths. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Os+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 7-coordinate geometry to three equivalent Tb3+, four Os+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.57 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Os+0.67-, and four Si+0.80- atoms. Both Si–Si bond lengths are 2.85 Å.
DOI: 10.17188/1266663
title: Materials Data on EuClO by Materials Project

description: EuOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Eu–O bond lengths are 2.34 Å. There are one shorter (3.11 Å) and four longer (3.15 Å) Eu–Cl bond lengths. O2- is bonded to four equivalent Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Eu3+ atoms.
DOI: 10.17188/1266664
title: Materials Data on Fe23B6 by Materials Project

description: Fe23B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Fe–Fe bond lengths are 2.41 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. Both Fe–B bond lengths are 2.13 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. All Fe–B bond lengths are 2.10 Å. B is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1266711
title: Materials Data on EuDyCuS3 by Materials Project

description: DyEuCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with six equivalent EuS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, edges with four equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Dy–S bond distances ranging from 2.73–2.76 Å. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with six equivalent DyS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Eu–S bond distances ranging from 2.95–3.23 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with three equivalent EuS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Dy3+, three equivalent Eu2+, and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Dy3+, two equivalent Eu2+, and one Cu1+ atom to form distorted SEu2Dy2Cu square pyramids that share corners with four equivalent SEu2Dy2Cu2 octahedra, edges with three equivalent SEu2Dy2Cu2 octahedra, and edges with two equivalent SEu2Dy2Cu square pyramids. The corner-sharing octahedra tilt angles range from 46–87°. In the third S2- site, S2- is bonded to two equivalent Dy3+, two equivalent Eu2+, and two equivalent Cu1+ atoms to form distorted SEu2Dy2Cu2 octahedra that share corners with two equivalent SEu2Dy2Cu2 octahedra, corners with four equivalent SEu2Dy2Cu square pyramids, edges with two equivalent SEu2Dy2Cu2 octahedra, and edges with three equivalent SEu2Dy2Cu square pyramids. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1266713
title: Materials Data on Sr2TmRuO6 by Materials Project

description: Sr2TmRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.91 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. All Tm–O bond lengths are 2.20 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tm3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tm3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Tm3+, and one Ru5+ atom.
DOI: 10.17188/1266714
title: Materials Data on Sn(CO2)2 by Materials Project

description: SnC2O4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SnC2O4 ribbons oriented in the (1, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.27 Å) and two longer (2.41 Å) Sn–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C3+ atom.
DOI: 10.17188/1266716
title: Materials Data on CsAgCl2 by Materials Project

description: CsAgCl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.70 Å. Ag1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing AgCl5 trigonal bipyramids. There are a spread of Ag–Cl bond distances ranging from 2.56–2.92 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing ClCs2Ag4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six equivalent Cs1+ and one Ag1+ atom.
DOI: 10.17188/1266717
title: Materials Data on PuAl4 by Materials Project

description: PuAl4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pu is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Pu–Al bond distances ranging from 2.97–3.11 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pu and eight Al atoms to form a mixture of distorted edge, corner, and face-sharing AlPu4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–3.07 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to three equivalent Pu and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–3.07 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pu and ten Al atoms.
DOI: 10.17188/1266718
title: Materials Data on CePt5 by Materials Project

description: CePt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.11 Å) and twelve longer (3.49 Å) Ce–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and six equivalent Pt+0.60- atoms. All Pt–Pt bond lengths are 2.72 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to four equivalent Ce3+ and eight Pt+0.60- atoms to form a mixture of face, edge, and corner-sharing PtCe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.69 Å.
DOI: 10.17188/1266719
title: Materials Data on GdAg by Materials Project

description: GdAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Gd–Ag bond lengths are 3.19 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1266720
title: Materials Data on Rb8Tl11 by Materials Project

description: Rb8Tl11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.78–4.19 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to nine Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.98–4.33 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to six equivalent Rb and six Tl atoms. There are three shorter (3.25 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.15–3.30 Å. In the third Tl site, Tl is bonded in a 2-coordinate geometry to four Rb and six Tl atoms.
DOI: 10.17188/1266721
title: Materials Data on H8C3(NO)3 by Materials Project

description: CN3H6(CO)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules, four guanidinium molecules, and four water molecules.
DOI: 10.17188/1266722
title: Materials Data on Ba2H14C4O15 by Materials Project

description: Ba2C4H14O15 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ba2C4H14O15 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.04 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C3+ atom.
DOI: 10.17188/1266723
title: Materials Data on MgH6(CO3)2 by Materials Project

description: MgH6(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1266725
title: Materials Data on Li14Cr2N8O by Materials Project

description: Li14Cr2N8O crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. In the second Li1+ site, Li1+ is bonded to three N3- and one O2- atom to form LiN3O tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with four LiN3O tetrahedra. There are two shorter (2.08 Å) and one longer (2.14 Å) Li–N bond lengths. The Li–O bond length is 2.07 Å. In the third Li1+ site, Li1+ is bonded to three equivalent N3- and one O2- atom to form LiN3O tetrahedra that share corners with three equivalent CrN4 tetrahedra, corners with ten LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.11 Å. The Li–O bond length is 2.00 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with twelve LiN4 tetrahedra and edges with six LiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Li1+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one Cr6+ atom. O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.