cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192217
title: Materials Data on RbLi2Ga2(BO3)3 by Materials Project

description: RbLi2Ga2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with two equivalent RbO12 cuboctahedra, corners with two equivalent GaO4 tetrahedra, edges with two equivalent RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with four equivalent GaO4 tetrahedra, and faces with two equivalent LiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.03–3.54 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and a faceface with one RbO12 cuboctahedra. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one RbO12 cuboctahedra, corners with three equivalent LiO4 tetrahedra, and edges with two equivalent RbO12 cuboctahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one Li1+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one Li1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1192218
title: Materials Data on Re2W3C by Materials Project

description: W3Re2C crystallizes in the cubic P4_132 space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six equivalent Re and two equivalent C atoms. There are a spread of W–Re bond distances ranging from 2.86–2.97 Å. Both W–C bond lengths are 2.17 Å. Re is bonded to nine equivalent W and three equivalent Re atoms to form ReRe3W9 cuboctahedra that share corners with fifteen equivalent ReRe3W9 cuboctahedra, edges with three equivalent CW6 octahedra, faces with ten equivalent ReRe3W9 cuboctahedra, and faces with four equivalent CW6 octahedra. All Re–Re bond lengths are 2.58 Å. C is bonded to six equivalent W atoms to form distorted CW6 octahedra that share corners with six equivalent CW6 octahedra, edges with six equivalent ReRe3W9 cuboctahedra, and faces with eight equivalent ReRe3W9 cuboctahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1192219
title: Materials Data on ErAs by Materials Project

description: ErAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing ErAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–As bond lengths are 2.89 Å. As3- is bonded to six equivalent Er3+ atoms to form a mixture of edge and corner-sharing AsEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192220
title: Materials Data on RbEr2Cu3Se5 by Materials Project

description: RbEr2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.41–3.54 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent ErSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Er–Se bond distances ranging from 2.80–2.92 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ErSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent ErSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Cu–Se bond distances ranging from 2.48–2.57 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.41 Å) and two longer (2.69 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Er3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded to one Rb1+, three equivalent Er3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeRbEr3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°.
DOI: 10.17188/1192221
title: Materials Data on CdAu by Materials Project

description: AuCd is alpha iridium vanadium-like structured and crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are four inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to eight Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.94–3.04 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.87–3.03 Å. In the third Au site, Au is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.87–3.08 Å. In the fourth Au site, Au is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.92–3.10 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the second Cd site, Cd is bonded in a 8-coordinate geometry to eight Au atoms. In the third Cd site, Cd is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to eight Au atoms.
DOI: 10.17188/1192222
title: Materials Data on Na6Sn2Se7 by Materials Project

description: Na6Sn2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.91 Å) and two longer (2.97 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two NaSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, edges with four NaSe6 octahedra, and edges with three equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–37°. There are a spread of Na–Se bond distances ranging from 3.04–3.52 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.02–3.56 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with four equivalent NaSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–Se bond distances ranging from 2.96–3.26 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two NaSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of Sn–Se bond distances ranging from 2.53–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SeNa5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of corner and edge-sharing SeNa5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1192223
title: Materials Data on HfRe2 by Materials Project

description: HfRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.08 Å) and nine longer (3.10 Å) Hf–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form a mixture of face, edge, and corner-sharing ReHf6Re6 cuboctahedra. All Re–Re bond lengths are 2.67 Å. In the second Re site, Re is bonded to six equivalent Hf and six Re atoms to form a mixture of face, edge, and corner-sharing ReHf6Re6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.72 Å) Re–Re bond lengths.
DOI: 10.17188/1192224
title: Materials Data on Sr2Sb3 by Materials Project

description: Sr2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight Sb+1.33- atoms to form a mixture of distorted edge, face, and corner-sharing SrSb8 hexagonal bipyramids. There are a spread of Sr–Sb bond distances ranging from 3.39–3.62 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Sb+1.33- atoms. There are a spread of Sr–Sb bond distances ranging from 3.38–3.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Sr–Sb bond distances ranging from 3.39–3.94 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Sr–Sb bond distances ranging from 3.36–3.96 Å. There are six inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Sr2+ and two Sb+1.33- atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Sb–Sb bond lengths. In the second Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Sr2+ and one Sb+1.33- atom. In the third Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Sr2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Sr2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.94 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to five Sr2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 3.08 Å. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Sr2+ and two Sb+1.33- atoms.
DOI: 10.17188/1192225
title: Materials Data on C by Materials Project

description: C is rhombohedral graphite structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three C sheets oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.43 Å.
DOI: 10.17188/1192226
title: Materials Data on TaS2 by Materials Project

description: TaS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TaS2 sheet oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent S2- atoms to form edge-sharing TaS6 octahedra. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1192227
title: Materials Data on SrSbF5 by Materials Project

description: SrSbF5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.88 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are one shorter (2.00 Å) and four longer (2.14 Å) Sb–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Sb3+ atom.
DOI: 10.17188/1192228
title: Materials Data on Ba2CdTe3 by Materials Project

description: Ba2CdTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with three equivalent BaTe7 pentagonal bipyramids, corners with four equivalent CdTe4 tetrahedra, edges with eleven BaTe7 pentagonal bipyramids, and edges with three equivalent CdTe4 tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.47–3.71 Å. In the second Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with seven BaTe7 pentagonal bipyramids, edges with seven BaTe7 pentagonal bipyramids, edges with four equivalent CdTe4 tetrahedra, and faces with two equivalent BaTe7 pentagonal bipyramids. There are a spread of Ba–Te bond distances ranging from 3.59–3.71 Å. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent BaTe7 pentagonal bipyramids, corners with two equivalent CdTe4 tetrahedra, and edges with seven BaTe7 pentagonal bipyramids. There are two shorter (2.85 Å) and two longer (2.90 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted edge, corner, and face-sharing TeBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 51–57°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the third Te2- site, Te2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted edge, corner, and face-sharing TeBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 23–57°.
DOI: 10.17188/1192229
title: Materials Data on Ba2MnTe3 by Materials Project

description: Ba2MnTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with seven BaTe7 pentagonal bipyramids, edges with seven BaTe7 pentagonal bipyramids, edges with four equivalent MnTe4 tetrahedra, and faces with two equivalent BaTe7 pentagonal bipyramids. There are a spread of Ba–Te bond distances ranging from 3.53–3.65 Å. In the second Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with three equivalent BaTe7 pentagonal bipyramids, corners with four equivalent MnTe4 tetrahedra, edges with eleven BaTe7 pentagonal bipyramids, and edges with three equivalent MnTe4 tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.47–3.70 Å. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent BaTe7 pentagonal bipyramids, corners with two equivalent MnTe4 tetrahedra, and edges with seven BaTe7 pentagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.80 Å) Mn–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the second Te2- site, Te2- is bonded to five Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing TeBa5Mn octahedra. The corner-sharing octahedral tilt angles are 24°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ba2+ and one Mn2+ atom.
DOI: 10.17188/1192230
title: Materials Data on RbNpN3O11 by Materials Project

description: RbNpN3O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to fourteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.46 Å. Np6+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.79 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Np6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N5+ atom.
DOI: 10.17188/1192231
title: Materials Data on La2Ni3 by Materials Project

description: La2Ni3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to ten Ni atoms. There are a spread of La–Ni bond distances ranging from 2.95–3.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent La and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiLa8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six equivalent La and four Ni atoms. Both Ni–Ni bond lengths are 2.52 Å.
DOI: 10.17188/1192232
title: Materials Data on Rb2S5 by Materials Project

description: Rb2S5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine S+0.40- atoms. There are a spread of Rb–S bond distances ranging from 3.45–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+0.40- atoms. There are a spread of Rb–S bond distances ranging from 3.42–4.00 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 6-coordinate geometry to five Rb1+ and one S+0.40- atom. The S–S bond length is 2.06 Å. In the second S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four Rb1+ and two S+0.40- atoms. The S–S bond length is 2.09 Å. In the third S+0.40- site, S+0.40- is bonded in a 6-coordinate geometry to five Rb1+ and one S+0.40- atom. The S–S bond length is 2.05 Å. In the fourth S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to three Rb1+ and two S+0.40- atoms. The S–S bond length is 2.09 Å. In the fifth S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one Rb1+ and two S+0.40- atoms.
DOI: 10.17188/1192233
title: Materials Data on Ag2SeO3 by Materials Project

description: Ag2SeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–3.06 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.80 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Ag1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Se4+ atom.
DOI: 10.17188/1192234
title: Materials Data on Y2Si5Ni3 by Materials Project

description: Y2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.32 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.60 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Y3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Y3+, three Ni2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1192235
title: Materials Data on BaTiOF4 by Materials Project

description: BaTiOF4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Ba–O bond lengths are 3.05 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.13 Å. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ti–O bond lengths are 1.87 Å. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ti4+ atom.
DOI: 10.17188/1192237
title: Materials Data on Ca6FeN5 by Materials Project

description: Ca6FeN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge, face, and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.73 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six equivalent Ca2+ and one Fe3+ atom.