cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289980
title: Materials Data on SrNd2O4 by Materials Project

description: SrNd2O4 crystallizes in the orthorhombic Pnma 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 2.68–3.03 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Nd–O bond distances ranging from 2.29–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Nd–O bond distances ranging from 2.34–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Nd3+ atoms to form a mixture of corner and edge-sharing OSr2Nd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nd3+ atoms.
DOI: 10.17188/1289981
title: Materials Data on LiTiS2 by Materials Project

description: LiTiS2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.54 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–S bond lengths are 2.49 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing SLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289982
title: Materials Data on HoGaO3 by Materials Project

description: HoGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.71 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OHo2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1289983
title: Materials Data on Ba3(BO3)2 by Materials Project

description: Ba3(BO3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.26 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom.
DOI: 10.17188/1289984
title: Materials Data on Bi2TeO2 by Materials Project

description: Bi2O2Te crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four O2- atoms. There are a spread of Bi–Te bond distances ranging from 3.44–3.50 Å. There are a spread of Bi–O bond distances ranging from 2.35–2.37 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four O2- atoms. There are a spread of Bi–Te bond distances ranging from 3.41–3.52 Å. There are a spread of Bi–O bond distances ranging from 2.34–2.39 Å. Te2- is bonded in a 8-coordinate geometry to eight Bi3+ and eight O2- atoms. There are a spread of Te–O bond distances ranging from 3.77–3.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ and four equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing OBi4Te4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ and four equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing OBi4Te4 tetrahedra.
DOI: 10.17188/1289985
title: Materials Data on SrSm2O4 by Materials Project

description: SrSm2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.13 Å. Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Sm–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Sm3+ atoms to form distorted OSr2Sm4 octahedra that share corners with two equivalent OSr2Sm4 octahedra, corners with eight equivalent OSr2Sm3 trigonal bipyramids, edges with two equivalent OSr2Sm4 octahedra, edges with four equivalent OSr2Sm2 tetrahedra, and edges with six equivalent OSr2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Sm3+ atoms to form OSr2Sm2 tetrahedra that share corners with two equivalent OSr2Sm2 tetrahedra, corners with ten equivalent OSr2Sm3 trigonal bipyramids, edges with four equivalent OSr2Sm4 octahedra, and edges with two equivalent OSr2Sm3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sm3+ atoms to form distorted OSr2Sm3 trigonal bipyramids that share corners with four equivalent OSr2Sm4 octahedra, corners with five equivalent OSr2Sm2 tetrahedra, corners with two equivalent OSr2Sm3 trigonal bipyramids, edges with three equivalent OSr2Sm4 octahedra, an edgeedge with one OSr2Sm2 tetrahedra, and edges with five equivalent OSr2Sm3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–42°.
DOI: 10.17188/1289986
title: Materials Data on Ca6HfO8 by Materials Project

description: Ca6HfO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (2.40 Å) and four longer (2.42 Å) Ca–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share edges with twelve equivalent CaO6 octahedra. All Hf–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Hf4+ atom to form OCa4Hf square pyramids that share corners with nine equivalent OCa4Hf square pyramids, edges with four equivalent OCa6 octahedra, and edges with four equivalent OCa4Hf square pyramids. In the second O2- site, O2- is bonded to six equivalent Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and edges with twelve equivalent OCa4Hf square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289987
title: Materials Data on NdSmO2 by Materials Project

description: SmNdO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent NdO6 octahedra, edges with six equivalent SmO6 octahedra, and edges with six equivalent NdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sm–O bond lengths are 2.44 Å. Nd2+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent SmO6 octahedra, edges with six equivalent SmO6 octahedra, and edges with six equivalent NdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nd–O bond lengths are 2.58 Å. O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289988
title: Materials Data on Rb3ClO by Materials Project

description: Rb3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Rb–O bond lengths. There are one shorter (3.80 Å) and one longer (3.83 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 2.78 Å. There are one shorter (3.59 Å) and two longer (3.63 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and four equivalent Cl1- atoms. The Rb–O bond length is 2.60 Å. All Rb–Cl bond lengths are 3.45 Å. O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.
DOI: 10.17188/1289989
title: Materials Data on Tl2Au by Materials Project

description: AuTl2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au is bonded to two equivalent Au and four equivalent Tl atoms to form distorted corner-sharing AuTl4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Au–Au bond lengths are 2.75 Å. All Au–Tl bond lengths are 2.97 Å. Tl is bonded in a distorted bent 150 degrees geometry to two equivalent Au atoms.
DOI: 10.17188/1289990
title: Materials Data on SrTaNO2 by Materials Project

description: SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.07 Å. There are a spread of Sr–O bond distances ranging from 2.63–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and six O2- atoms. There are a spread of Sr–N bond distances ranging from 2.76–2.98 Å. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.93 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.67–3.07 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.19 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–20°. There is one shorter (1.97 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are one shorter (1.99 Å) and one longer (2.01 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 2.01–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ta5+ atoms.
DOI: 10.17188/1289991
title: Materials Data on Li2CuPO4 by Materials Project

description: Li2CuPO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.14 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 corners with four equivalent CuO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra.
DOI: 10.17188/1289992
title: Materials Data on Bi2(BO3)3 by Materials Project

description: Bi2(BO3)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BO4 tetrahedra and edges with three equivalent BiO6 octahedra. There are three shorter (2.28 Å) and three longer (2.30 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BO4 tetrahedra and edges with three equivalent BiO6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one B and two Bi atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one B and two Bi atoms.
DOI: 10.17188/1289994
title: Materials Data on Rb2SnO3 by Materials Project

description: Rb2SnO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, corners with five equivalent SnO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, edges with four equivalent RbO7 pentagonal bipyramids, and edges with three equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.90–3.12 Å. In the second Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one SnO4 tetrahedra, corners with four equivalent RbO5 trigonal bipyramids, edges with three equivalent RbO7 pentagonal bipyramids, edges with four equivalent SnO4 tetrahedra, and edges with four equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.89–3.26 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with two equivalent SnO4 tetrahedra, corners with five equivalent RbO5 trigonal bipyramids, and edges with four equivalent RbO7 pentagonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing ORb5Sn octahedra. The corner-sharing octahedral tilt angles are 18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom.
DOI: 10.17188/1289995
title: Materials Data on Cd(AgO2)2 by Materials Project

description: Cd(AgO2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.04 Å. Cd2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cd–O bond lengths are 2.22 Å. O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ag3+ and one Cd2+ atom.
DOI: 10.17188/1289996
title: Materials Data on La2Ce2O7 by Materials Project

description: La2Ce2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ce–O bond lengths are 2.25 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.43 Å) and six longer (2.64 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLa4 tetrahedra and edges with six equivalent OLa2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ce2 tetrahedra.
DOI: 10.17188/1290014
title: Materials Data on BaLa2Br8 by Materials Project

description: BaLa2Br8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.25 Å) and four longer (3.70 Å) Ba–Br bond lengths. La3+ is bonded to seven Br1- atoms to form a mixture of edge and corner-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.84–3.16 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom.
DOI: 10.17188/1290015
title: Materials Data on MnP4 by Materials Project

description: MnP4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.24–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.25–2.30 Å. There are four inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are one shorter (2.20 Å) and one longer (2.25 Å) P–P bond lengths. In the third P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) P–P bond lengths. In the fourth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. The P–P bond length is 2.24 Å.