cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283840
title: Materials Data on Ce3NbS3O4 by Materials Project

description: Ce3NbS3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.92–3.05 Å. There are two shorter (2.35 Å) and one longer (2.47 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are a spread of Ce–S bond distances ranging from 2.94–3.19 Å. There are a spread of Ce–O bond distances ranging from 2.30–2.46 Å. Nb5+ is bonded in a 3-coordinate geometry to three S2- and three O2- atoms. There are one shorter (2.55 Å) and two longer (2.75 Å) Nb–S bond lengths. There is two shorter (1.92 Å) and one longer (1.95 Å) Nb–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Ce3+ and two equivalent Nb5+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ce3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to six Ce3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four Ce3+ atoms to form distorted edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1283841
title: Materials Data on CuBi(PSe3)2 by Materials Project

description: CuBi(PSe3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of twelve CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Bi1+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.93 Å) and three longer (3.04 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.20 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.
DOI: 10.17188/1283842
title: Materials Data on BaS2 by Materials Project

description: BaS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S1- atoms to form a mixture of corner and edge-sharing BaS8 hexagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.18–3.29 Å. S1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one S1- atom. The S–S bond length is 2.12 Å.
DOI: 10.17188/1283843
title: Materials Data on Eu2Si3Ni8 by Materials Project

description: Eu2(Ni2Si)3(Ni)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional and consists of eight nickel molecules and one Eu2(Ni2Si)3 framework. In the Eu2(Ni2Si)3 framework, Eu2+ is bonded in a distorted single-bond geometry to two equivalent Ni1+ and one Si4- atom. Both Eu–Ni bond lengths are 2.79 Å. The Eu–Si bond length is 2.83 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 2-coordinate geometry to one Eu2+ and two equivalent Si4- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Ni–Si bond lengths. In the second Ni1+ site, Ni1+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.18–2.55 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Ni1+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1283845
title: Materials Data on Ti9Fe2(B4Ru9)2 by Materials Project

description: Ti9Fe2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to ten Ru and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.79–2.92 Å. There are a spread of Ti–B bond distances ranging from 2.63–2.89 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.85 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.56 Å) and four longer (2.59 Å) Ti–Ru bond lengths. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.62 Å. Both Ru–B bond lengths are 2.17 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Ru–B bond lengths. In the fifth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Fe and four equivalent B atoms. All Ru–Fe bond lengths are 2.81 Å. All Ru–B bond lengths are 2.23 Å. Fe is bonded in a 11-coordinate geometry to eight Ru, one Fe, and two equivalent B atoms. The Fe–Fe bond length is 2.39 Å. Both Fe–B bond lengths are 2.54 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Fe atom. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms.
DOI: 10.17188/1283849
title: Materials Data on Eu8C4I9N7 by Materials Project

description: Eu8C4N7I9 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Eu+2.75+ sites. In the first Eu+2.75+ site, Eu+2.75+ is bonded in a 5-coordinate geometry to three N3- and five I1- atoms. There are one shorter (2.62 Å) and two longer (2.65 Å) Eu–N bond lengths. There are a spread of Eu–I bond distances ranging from 3.30–3.77 Å. In the second Eu+2.75+ site, Eu+2.75+ is bonded in a 7-coordinate geometry to two equivalent N3- and five I1- atoms. Both Eu–N bond lengths are 2.61 Å. There are a spread of Eu–I bond distances ranging from 3.31–3.39 Å. In the third Eu+2.75+ site, Eu+2.75+ is bonded in a 3-coordinate geometry to three equivalent N3- and three equivalent I1- atoms. All Eu–N bond lengths are 2.53 Å. All Eu–I bond lengths are 3.56 Å. In the fourth Eu+2.75+ site, Eu+2.75+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent I1- atoms. All Eu–N bond lengths are 2.62 Å. All Eu–I bond lengths are 3.36 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the second C2+ site, C2+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Eu+2.75+ and one C2+ atom to form a mixture of distorted corner and edge-sharing NEu3C tetrahedra. In the second N3- site, N3- is bonded to three equivalent Eu+2.75+ and one C2+ atom to form distorted edge-sharing NEu3C tetrahedra. In the third N3- site, N3- is bonded to three Eu+2.75+ and one C2+ atom to form a mixture of distorted corner and edge-sharing NEu3C tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Eu+2.75+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to five Eu+2.75+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Eu+2.75+ atoms.
DOI: 10.17188/1283850
title: Materials Data on Ba2In13Ir4 by Materials Project

description: Ba2Ir4In13 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to four Ir and twelve In atoms. There are two shorter (3.80 Å) and two longer (4.03 Å) Ba–Ir bond lengths. There are a spread of Ba–In bond distances ranging from 3.64–4.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to thirteen In atoms. There are a spread of Ba–In bond distances ranging from 3.45–3.90 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.94 Å. In the second Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.88 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.67–2.90 Å. In the fourth Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.66–2.97 Å. There are thirteen inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to two equivalent Ba and three Ir atoms. In the second In site, In is bonded in a distorted linear geometry to two equivalent Ba and two Ir atoms. In the third In site, In is bonded in a 3-coordinate geometry to two equivalent Ba, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and seven In atoms. There are a spread of In–In bond distances ranging from 3.21–3.38 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to three Ba and two equivalent Ir atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to one Ba, four Ir, and one In atom. In the seventh In site, In is bonded in a distorted linear geometry to two Ba, two Ir, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom. The In–In bond length is 2.94 Å. In the ninth In site, In is bonded in a 3-coordinate geometry to three equivalent Ba, three Ir, and two equivalent In atoms. In the tenth In site, In is bonded in a 2-coordinate geometry to three Ir and two equivalent In atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the twelfth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and two In atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom.
DOI: 10.17188/1283852
title: Materials Data on Bi9AuBr9 by Materials Project

description: AuBi9Br9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi9Br9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a distorted pentagonal pyramidal geometry to six Bi+1.11+ atoms. There are a spread of Au–Bi bond distances ranging from 2.87–2.93 Å. There are nine inequivalent Bi+1.11+ sites. In the first Bi+1.11+ site, Bi+1.11+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.40 Å) and one longer (3.45 Å) Bi–Br bond lengths. In the second Bi+1.11+ site, Bi+1.11+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.39 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the third Bi+1.11+ site, Bi+1.11+ is bonded in a single-bond geometry to one Au1- atom. In the fourth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the fifth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–3.06 Å. In the sixth Bi+1.11+ site, Bi+1.11+ is bonded in a 2-coordinate geometry to one Au1- and one Br1- atom. The Bi–Br bond length is 3.41 Å. In the seventh Bi+1.11+ site, Bi+1.11+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the eighth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.83–3.20 Å. In the ninth Bi+1.11+ site, Bi+1.11+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.85–3.09 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.11+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Bi+1.11+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Bi+1.11+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi+1.11+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.11+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Bi+1.11+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.11+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Bi+1.11+ atoms. In the ninth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.11+ atoms.
DOI: 10.17188/1283858
title: Materials Data on Li2SiN2 by Materials Project

description: Li2SiN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.15 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.05–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.15–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.15–2.48 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.11–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.22 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.83 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Li1+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to five Li1+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 7-coordinate geometry to five Li1+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms.
DOI: 10.17188/1283859
title: Materials Data on Mg3(MnAl9)2 by Materials Project

description: Al18Mg3Mn2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Mg bond lengths are 3.12 Å. All Mg–Al bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.09 Å. Mn is bonded to twelve Al atoms to form MnAl12 cuboctahedra that share corners with six equivalent MnAl12 cuboctahedra, edges with eighteen equivalent AlMg3MnAl8 cuboctahedra, and faces with six equivalent AlMg3MnAl8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.78 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Mg, one Mn, and eight Al atoms to form AlMg3MnAl8 cuboctahedra that share corners with fifteen equivalent AlMg3MnAl8 cuboctahedra, edges with two equivalent AlMg3MnAl8 cuboctahedra, edges with three equivalent MnAl12 cuboctahedra, a faceface with one MnAl12 cuboctahedra, and faces with fifteen equivalent AlMg3MnAl8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.90 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mn and ten Al atoms. All Al–Al bond lengths are 2.80 Å.
DOI: 10.17188/1283861
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of fourteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1283862
title: Materials Data on Mg3(TiAl9)2 by Materials Project

description: Al18Ti2Mg3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Mg bond lengths are 3.20 Å. All Mg–Al bond lengths are 3.25 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.15 Å. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiAl12 cuboctahedra, edges with eighteen equivalent AlMg3TiAl8 cuboctahedra, and faces with six equivalent AlMg3TiAl8 cuboctahedra. There are six shorter (2.62 Å) and six longer (2.87 Å) Ti–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Mg, one Ti, and eight Al atoms to form AlMg3TiAl8 cuboctahedra that share corners with fifteen equivalent AlMg3TiAl8 cuboctahedra, edges with two equivalent AlMg3TiAl8 cuboctahedra, edges with three equivalent TiAl12 cuboctahedra, a faceface with one TiAl12 cuboctahedra, and faces with fifteen equivalent AlMg3TiAl8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.99 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.90 Å.
DOI: 10.17188/1283864
title: Materials Data on Ba3Gd2(PS4)4 by Materials Project

description: Ba3Gd2(PS4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.46 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.79–3.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Gd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Gd3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Gd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Gd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Gd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Gd3+, and one P5+ atom.