cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281752
title: Materials Data on RuC4(IO2)2 by Materials Project

description: RuI2(CO)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four diiodoruthenium molecules and sixteen formaldehyde molecules.
DOI: 10.17188/1281753
title: Materials Data on TeS7Cl2 by Materials Project

description: TeS7Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Te4+ is bonded in a see-saw-like geometry to two equivalent S+0.29- and two Cl1- atoms. Both Te–S bond lengths are 2.51 Å. There are one shorter (2.45 Å) and one longer (2.54 Å) Te–Cl bond lengths. There are four inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- and one Cl1- atom. There are one shorter (2.06 Å) and one longer (2.09 Å) S–S bond lengths. The S–Cl bond length is 3.87 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Te4+, one S+0.29-, and one Cl1- atom. The S–S bond length is 2.01 Å. The S–Cl bond length is 3.23 Å. In the third S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two equivalent S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 5-coordinate geometry to two S+0.29- and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 3.43–3.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and six S+0.29- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and four equivalent S+0.29- atoms.
DOI: 10.17188/1281754
title: Materials Data on Pr2Pd2Pb by Materials Project

description: Pr2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.99 Å) and four longer (3.11 Å) Pr–Pd bond lengths. All Pr–Pb bond lengths are 3.54 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Pr, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.81 Å. Both Pd–Pb bond lengths are 3.22 Å. Pb is bonded to eight equivalent Pr and four equivalent Pd atoms to form a mixture of face and corner-sharing PbPr8Pd4 cuboctahedra.
DOI: 10.17188/1281756
title: Materials Data on CeInAg2 by Materials Project

description: CeAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Ce–Ag bond lengths are 3.09 Å. All Ce–In bond lengths are 3.57 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Ag–In bond lengths are 3.09 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Ce and eight equivalent Ag atoms.
DOI: 10.17188/1281757
title: Materials Data on CaIn4Ni by Materials Project

description: CaNiIn4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen In atoms. There are one shorter (3.29 Å) and one longer (3.33 Å) Ca–Ni bond lengths. There are a spread of Ca–In bond distances ranging from 3.17–3.68 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Ca–Ni bond lengths are 3.30 Å. There are a spread of Ca–In bond distances ranging from 3.18–3.71 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.55–2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.54–2.72 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. The In–In bond length is 3.07 Å. In the second In site, In is bonded in a 2-coordinate geometry to three Ca, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.03–3.06 Å. In the third In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. The In–In bond length is 3.11 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to four Ca and six In atoms. There are a spread of In–In bond distances ranging from 3.04–3.08 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to three Ca, one Ni, and four In atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) In–In bond lengths. In the sixth In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. The In–In bond length is 3.07 Å. In the seventh In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. In the eighth In site, In is bonded in a 10-coordinate geometry to four Ca and six In atoms.
DOI: 10.17188/1281758
title: Materials Data on CeAgAs2 by Materials Project

description: CeAgAs2 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (3.03 Å) and four longer (3.07 Å) Ce–As bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.06 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.04–3.12 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.04–3.11 Å. There are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–2.91 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–2.91 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Ag–Ag bond lengths. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. There are six inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the fourth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ atoms. In the fifth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ atoms. In the sixth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms.
DOI: 10.17188/1281761
title: Materials Data on Ga3Ru by Materials Project

description: RuGa3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.45–2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two equivalent Ru atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Ru atoms.
DOI: 10.17188/1281762
title: Materials Data on Ce(C2N3)3 by Materials Project

description: Ce(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four Ce(C2N3)3 clusters. Ce3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.16 Å) and one longer (2.61 Å) Ce–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (2.21 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent C4+ atoms. In the second N3- site, N3- is bonded in an L-shaped geometry to one C4+ and one N3- atom. The N–N bond length is 1.19 Å. In the third N3- site, N3- is bonded in a linear geometry to two equivalent N3- atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one C4+ atom.
DOI: 10.17188/1281763
title: Materials Data on Ce2Si2O7 by Materials Project

description: Ce2Si2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–3.06 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.94 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.74 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.98 Å. 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 1.61–1.68 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 1.62–1.67 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 1.62–1.68 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 1.62–1.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ce3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.
DOI: 10.17188/1281766
title: Materials Data on Eu(AsPd)2 by Materials Project

description: EuPd2As2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded to eight As3- atoms to form EuAs8 hexagonal bipyramids that share corners with sixteen PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, edges with eight PdAs4 tetrahedra, and faces with four equivalent EuAs8 hexagonal bipyramids. There are a spread of Eu–As bond distances ranging from 3.33–3.49 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.58 Å. In the second Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Pd–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pd2+, and one As3- atom. The As–As bond length is 2.57 Å. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four Pd2+, and one As3- atom.
DOI: 10.17188/1281767
title: Materials Data on BePbF4 by Materials Project

description: BePbF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) Be–F bond length. Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.35–2.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three equivalent Pb2+ atoms.
DOI: 10.17188/1281768
title: Materials Data on Gd(PRu)2 by Materials Project

description: Gd(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent P atoms. All Gd–Ru bond lengths are 3.16 Å. All Gd–P bond lengths are 3.13 Å. Ru is bonded in a 12-coordinate geometry to four equivalent Gd and four equivalent P atoms. All Ru–P bond lengths are 2.36 Å. P is bonded in a 9-coordinate geometry to four equivalent Gd, four equivalent Ru, and one P atom. The P–P bond length is 2.45 Å.
DOI: 10.17188/1281769
title: Materials Data on CoAs3 (SG:204) 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: 10.17188/1281773
title: Materials Data on La5Ga3 by Materials Project

description: La5Ga3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to five Ga atoms to form distorted corner-sharing LaGa5 square pyramids. There are one shorter (3.18 Å) and four longer (3.27 Å) La–Ga bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of La–Ga bond distances ranging from 3.19–3.44 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Ga–Ga bond length is 2.68 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1281777
title: Materials Data on Co21(B3W)2 by Materials Project

description: Co21(WB3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All W–Co bond lengths are 2.39 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded to one W and three equivalent B atoms to form a mixture of corner and edge-sharing CoB3W tetrahedra. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1281781
title: Materials Data on Ta2As by Materials Project

description: Ta2As crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to five As atoms to form distorted edge-sharing TaAs5 trigonal bipyramids. There are a spread of Ta–As bond distances ranging from 2.60–2.63 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.66–2.86 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three As atoms. There are two shorter (2.59 Å) and one longer (2.71 Å) Ta–As bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Ta–As bond distances ranging from 2.63–2.77 Å. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Ta–As bond distances ranging from 2.65–3.14 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms. In the third As site, As is bonded to seven Ta atoms to form distorted edge-sharing AsTa7 pentagonal bipyramids.
DOI: 10.17188/1281783
title: Materials Data on Na2Zn2(TeO3)3 by Materials Project

description: Na2Zn2(TeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two Na2Zn2(TeO3)3 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Zn–O bond lengths are 1.90 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.92 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Te4+ atom.
DOI: 10.17188/1281784
title: Materials Data on BaZn13 by Materials Project

description: BaZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All Ba–Zn bond lengths are 3.60 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ba and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.97 Å. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms.
DOI: 10.17188/1281785
title: Materials Data on BaMnSi2 by Materials Project

description: BaMnSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to one Mn and nine Si atoms. The Ba–Mn bond length is 3.31 Å. There are a spread of Ba–Si bond distances ranging from 3.39–3.74 Å. Mn is bonded in a 5-coordinate geometry to one Ba and four Si atoms. There are two shorter (2.15 Å) and two longer (2.23 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Mn atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to five equivalent Ba and two equivalent Mn atoms.
DOI: 10.17188/1281786
title: Materials Data on CaZn13 by Materials Project

description: CaZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All Ca–Zn bond lengths are 3.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.96 Å. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms.
DOI: 10.17188/1281787
title: Materials Data on TiAs2 by Materials Project

description: TiAs2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven As2- atoms. There are a spread of Ti–As bond distances ranging from 2.57–2.85 Å. In the second Ti4+ site, Ti4+ is bonded to seven As2- atoms to form a mixture of distorted edge and face-sharing TiAs7 pentagonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.56–2.74 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 5-coordinate geometry to five Ti4+ atoms. In the second As2- site, As2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the third As2- site, As2- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the fourth As2- site, As2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.
DOI: 10.17188/1281788
title: Materials Data on Mn3ZnC by Materials Project

description: Mn3ZnC is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one methane molecule and one Mn3Zn framework. In the Mn3Zn framework, there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.30 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.30 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.29 Å. Zn is bonded to six Mn atoms to form corner-sharing ZnMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.